CAS No.: 2621928-55-8 — 4-(4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(((2R,7aS)-2-fluorohexahydro-1H-pyrrolizin-7a-yl)methoxy)pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol (MRTX1133)

1. Primary Information

English name:	4-(4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(((2R,7aS)-2-fluorohexahydro-1H-pyrrolizin-7a-yl)methoxy)pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol
CAS No.:	2621928-55-8
Molecular formula:	C₃₃H₃₁F₃N₆O₂
Molecular weight:	600.6 g/mol
SMILES:	C#CC1=C(C=CC2=CC(=CC(=C21)C3=NC=C4C(=C3F)N=C(N=C4N5CC6CCC(C5)N6)OCC78CCCN7CC(C8)F)O)F
Structural class:
Other identifiers:	KRASG12D inhibitor MRTX1133 MRTX1133

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	96%	1600	-20℃	in stock	-
Kehua Intelligence	10mg	96%	2880	-20℃	in stock	-
Kehua Intelligence	25mg	96%	5760	-20℃	in stock	-
Kehua Intelligence	100mg	96%	16000	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 75 82 0 1 0 0 0 0 0999 V2000 7.4495 -3.8156 0.8125 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7786 -2.2640 0.7602 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0803 -1.0773 -3.7875 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0343 -1.4035 0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0782 -1.3226 3.8588 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -1.2330 -0.3610 N 0 0 1 0 0 0 0 0 0 0 0 0 2.6220 5.2663 -0.5081 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2296 2.9009 0.1154 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1574 0.7339 0.1459 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -1.2003 0.4187 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6236 1.2630 0.6394 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 -1.8661 -0.0625 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5130 -2.5793 1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 -2.8269 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5621 -1.4714 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2019 -1.8382 -1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0112 -2.7100 1.4693 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9641 -2.2839 -2.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2893 -0.7770 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2386 5.0254 0.8843 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3788 4.9755 -1.2245 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9129 5.7759 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 5.7408 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 3.5175 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 3.4617 -1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 1.4995 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 -0.5867 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2296 0.9859 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 -0.4062 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 1.7688 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6137 -0.9364 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7057 -0.0805 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0440 -0.5927 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9202 -0.9491 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4325 -0.7181 2.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2087 -1.4395 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5460 -0.8294 -1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6996 -1.2004 2.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5829 -1.5592 1.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0849 -1.7959 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4294 -1.1882 -2.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6964 -1.6706 -2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2739 -0.3478 -1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2102 0.0548 -2.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0148 -3.5535 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 -1.9659 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 -2.8858 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4243 -3.8454 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4771 -0.6120 1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6154 -1.5743 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8350 -2.7122 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7887 -1.1159 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3085 -2.7960 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1846 -3.0404 -3.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4768 -1.4327 -2.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 -0.1987 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4943 -0.0891 0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 5.4292 1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4159 5.3387 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 5.3258 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0832 6.8172 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6528 5.2721 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2299 6.7657 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0742 3.0582 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6575 3.3445 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8615 2.9813 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 3.2582 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8491 6.2548 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 2.8520 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7588 -0.4432 3.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5720 -1.9356 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0802 -2.1753 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3837 -1.9497 -2.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9854 -1.6715 3.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2704 0.4110 -2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 31 1 0 0 0 0 3 41 1 0 0 0 0 4 19 1 0 0 0 0 4 27 1 0 0 0 0 5 38 1 0 0 0 0 5 74 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 68 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 26 2 0 0 0 0 9 27 1 0 0 0 0 10 27 2 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 32 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 18 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 58 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 69 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 35 70 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 41 2 0 0 0 0 37 43 1 0 0 0 0 38 39 1 0 0 0 0 39 71 1 0 0 0 0 40 42 2 0 0 0 0 40 72 1 0 0 0 0 41 42 1 0 0 0 0 42 73 1 0 0 0 0 43 44 3 0 0 0 0 44 75 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4.2 InChI

InChI=1S/C33H31F3N6O2/c1-2-23-26(35)7-4-18-10-22(43)11-24(27(18)23)29-28(36)30-25(13-37-29)31(41-15-20-5-6-21(16-41)38-20)40-32(39-30)44-17-33-8-3-9-42(33)14-19(34)12-33/h1,4,7,10-11,13,19-21,38,43H,3,5-6,8-9,12,14-17H2/t19-,20?,21?,33+/m1/s1

4.3 InChIKey

SCLLZBIBSFTLIN-IFMUVJFISA-N

4.4 Canonical SMILES

C#CC1=C(C=CC2=CC(=CC(=C21)C3=NC=C4C(=C3F)N=C(N=C4N5CC6CCC(C5)N6)OCC78CCCN7CC(C8)F)O)F

4.5 Isomeric SMILES

C#CC1=C(C=CC2=CC(=CC(=C21)C3=NC=C4C(=C3F)N=C(N=C4N5CC6CCC(C5)N6)OC[C@@]78CCCN7C[C@@H](C8)F)O)F

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)