CAS No.: 1644342-14-2 — {(1R,2S,4R)-4-[(5-{[1-(3-Bromobenzyl)-1H-pyrazol-3-yl]carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate (ML 792)

1. Primary Information

English name:	{(1R,2S,4R)-4-[(5-{[1-(3-Bromobenzyl)-1H-pyrazol-3-yl]carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate
CAS No.:	1644342-14-2
Molecular formula:	C₂₁H₂₃BRN₆O₅S
Molecular weight:	551.4 g/mol
SMILES:	C1C(CC(C1COS(=O)(=O)N)O)NC2=NC=NC=C2C(=O)C3=NN(C=C3)CC4=CC(=CC=C4)Br
Structural class:
Other identifiers:	((1R,2S,4R)-4-((5-(1-(3-bromobenzyl)-1H-pyrazole-3-carbonyl)pyrimidin-4-yl)amino)-2-hydroxycyclopentyl)methyl sulfamate ML-792 sulfamic acid, ((1R,2S,4R)-4-((5-((1-((3-bromophenyl)methyl)-1H-pyrazol-3-yl)carbonyl)-4-pyrimidinyl)amino)-2-hydroxycyclopentyl)methyl ester

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	98%	1200	-20℃	in stock	-
Kehua Intelligence	10mg	98%	2240	-20℃	in stock	-
Kehua Intelligence	25mg	98%	4160	-20℃	in stock	-
Kehua Intelligence	50mg	98%	7200	-20℃	in stock	-
Kehua Intelligence	100mg	98%	12000	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 57 60 0 1 0 0 0 0 0999 V2000 -2.4802 -3.2416 -2.2563 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 -3.9199 -0.0537 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 -1.4462 2.1671 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 -2.5952 0.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3278 -4.2761 -1.4551 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9501 -4.8951 0.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 2.4337 2.0265 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5767 1.6062 0.1949 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3756 2.6595 -1.8862 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 -3.3796 0.5009 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 3.9038 -2.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 1.7251 0.7298 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1822 1.7797 0.2094 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4157 -1.3087 -0.1129 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8916 1.0857 -0.1123 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7621 -0.1990 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 -0.8032 1.3228 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6119 0.6809 1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 -2.6719 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8367 2.3793 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5931 2.8194 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0092 2.5162 1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 3.5855 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 3.4151 -2.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4565 2.2928 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 2.5635 2.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 2.1832 2.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5101 1.2137 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5307 -0.2920 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6520 -0.9530 -1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4284 -1.0235 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6708 -2.3455 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4474 -2.4160 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5685 -3.0770 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4762 -1.3918 -0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 1.8440 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 -0.0921 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 -0.4255 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2961 -0.9449 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6948 0.8260 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 1.2528 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2789 -3.4290 0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 -2.9672 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 1.1217 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1924 -1.0116 3.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 4.0091 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 -3.1369 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5725 -2.7108 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0130 3.6552 -3.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 2.9767 3.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4280 1.6525 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4476 1.5922 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 2.1998 2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9564 -0.3809 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1167 -0.5213 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1459 -2.9856 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5958 -4.1624 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 3 17 1 0 0 0 0 3 45 1 0 0 0 0 4 19 1 0 0 0 0 7 22 2 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 8 44 1 0 0 0 0 9 20 2 0 0 0 0 9 24 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 23 1 0 0 0 0 11 24 2 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 25 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 25 1 0 0 0 0 23 46 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

[(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

4.2 InChI

InChI=1S/C21H23BrN6O5S/c22-15-3-1-2-13(6-15)10-28-5-4-18(27-28)20(30)17-9-24-12-25-21(17)26-16-7-14(19(29)8-16)11-33-34(23,31)32/h1-6,9,12,14,16,19,29H,7-8,10-11H2,(H2,23,31,32)(H,24,25,26)/t14-,16-,19+/m1/s1

4.3 InChIKey

PZCKLTWSXFDLLP-OGWOLHLISA-N

4.4 Canonical SMILES

C1C(CC(C1COS(=O)(=O)N)O)NC2=NC=NC=C2C(=O)C3=NN(C=C3)CC4=CC(=CC=C4)Br

4.5 Isomeric SMILES

C1[C@H](C[C@@H]([C@H]1COS(=O)(=O)N)O)NC2=NC=NC=C2C(=O)C3=NN(C=C3)CC4=CC(=CC=C4)Br

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)