CAS No.: 192185-71-0 — Tipifarnib S enantiomer (Tipifarnib (S enantiomer))

1. Primary Information

English name:	Tipifarnib S enantiomer
CAS No.:	192185-71-0
Molecular formula:	C₂₇H₂₂Cl₂N₄O
Molecular weight:	489.4 g/mol
SMILES:	CN1C=NC=C1C(C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	2mg	99%	512	-20℃	in stock	-
Kehua Intelligence	5mg	99%	768	-20℃	in stock	-
Kehua Intelligence	10mg	99%	1280	-20℃	in stock	-
Kehua Intelligence	50mg	99%	3840	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 56 60 0 1 0 0 0 0 0999 V2000 -2.8900 -4.8596 -0.4407 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 -4.2438 2.7631 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6665 2.1960 0.1475 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3078 1.4124 0.3346 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5071 1.5745 -1.9331 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4334 2.8128 -0.1091 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9471 2.5819 2.1877 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 1.0756 -0.5996 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5981 1.5350 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0367 1.6383 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2432 -0.4955 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7681 1.0175 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 0.6041 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0707 2.3912 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3015 2.8907 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 0.0236 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0217 3.3170 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7569 2.3183 1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 -1.0384 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2072 -1.1395 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1133 0.4606 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4761 1.8997 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8608 2.0231 1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 -1.4275 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0353 0.7088 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 4.2399 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 -2.4176 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 -2.5187 -1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 -3.1578 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 -2.0643 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 -2.1647 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -3.4500 1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5835 -3.5503 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 -4.1930 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 -0.4596 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0776 3.6432 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 2.5887 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 1.3853 -2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 4.3877 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8237 2.6599 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 -0.5077 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 -0.6881 -2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9487 -0.2265 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9258 2.0293 1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8518 1.1472 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8236 -0.3581 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1056 0.8280 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 4.7394 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8182 4.4166 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 4.6645 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 -2.9045 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3854 -3.0844 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 -1.4855 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 -1.6782 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 -4.1287 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2615 -5.2732 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 32 1 0 0 0 0 3 22 2 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 6 26 1 0 0 0 0 7 18 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 18 2 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 24 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 27 1 0 0 0 0 19 41 1 0 0 0 0 20 28 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 23 44 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 30 32 1 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

6-[(S)-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methylquinolin-2-one

4.2 InChI

InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m0/s1

4.3 InChIKey

PLHJCIYEEKOWNM-MHZLTWQESA-N

4.4 Canonical SMILES

CN1C=NC=C1C(C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N

4.5 Isomeric SMILES

CN1C=NC=C1[C@](C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

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)