[(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C21H22BrClN6O4S — CID 144769917

IUPAC[(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(=O)c2nn(Cc3cccc(Br)c3)cc2Cl)C1
InChIInChI=1S/C21H22BrClN6O4S/c22-15-3-1-2-13(6-15)9-29-10-18(23)19(28-29)20(30)17-8-25-12-26-21(17)27-16-5-4-14(7-16)11-33-34(24,31)32/h1-3,6,8,10,12,14,16H,4-5,7,9,11H2,(H2,24,31,32)(H,25,26,27)/t14-,16+/m1/s1
InChIKeyFVZLHWBPSWMHRP-ZBFHGGJFSA-N
MW569.87 g/mol
LogP3.17
Rot. Bonds9

About [(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 144769917) has the molecular formula C21H22BrClN6O4S and a molecular weight of 569.87 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID144769917
Molecular FormulaC21H22BrClN6O4S
Molecular Weight569.87 g/mol
Exact Mass568.03
IUPAC Name[(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(=O)c2nn(Cc3cccc(Br)c3)cc2Cl)C1
InChIInChI=1S/C21H22BrClN6O4S/c22-15-3-1-2-13(6-15)9-29-10-18(23)19(28-29)20(30)17-8-25-12-26-21(17)27-16-5-4-14(7-16)11-33-34(24,31)32/h1-3,6,8,10,12,14,16H,4-5,7,9,11H2,(H2,24,31,32)(H,25,26,27)/t14-,16+/m1/s1
InChIKeyFVZLHWBPSWMHRP-ZBFHGGJFSA-N
XLogP3.17
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.87
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123309034
[(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144770222
[3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123689109
[(1R,3S)-3-[[5-(5-benzylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354224
[3-[[5-[1-[(2,5-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123527015
[(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991693
[(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354384
[(1R,2S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-[(1R)-1-methoxyethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468857
[(1R,3S)-3-[[5-[4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354504
[(1R,3S)-3-[[5-[5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354307
[(1R,3S)-3-[[5-[5-chloro-4-(1-hydroxy-2-methylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991502
[(1R,2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-fluoroindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 155554063

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 144769917) is [(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(=O)c2nn(Cc3cccc(Br)c3)cc2Cl)C1.
What is the InChIKey of [(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is FVZLHWBPSWMHRP-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H22BrClN6O4S/c22-15-3-1-2-13(6-15)9-29-10-18(23)19(28-29)20(30)17-8-25-12-26-21(17)27-16-5-4-14(7-16)11-33-34(24,31)32/h1-3,6,8,10,12,14,16H,4-5,7,9,11H2,(H2,24,31,32)(H,25,26,27)/t14-,16+/m1/s1.
What are the key properties of [(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 569.87 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 144769917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).