[(1R,2S,4R)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate

C21H22BrClN6O5S — CID 151168692

IUPAC[(1R,2S,4R)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
SMILESCNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(Cc3cc(Br)ccc3Cl)n2)C[C@@H]1O
InChIInChI=1S/C21H22BrClN6O5S/c1-24-35(32,33)34-19-8-14(7-18(19)30)27-21-15(9-25-11-26-21)20(31)17-4-5-29(28-17)10-12-6-13(22)2-3-16(12)23/h2-6,9,11,14,18-19,24,30H,7-8,10H2,1H3,(H,25,26,27)/t14-,18+,19-/m1/s1
InChIKeyNBUSUDDQVSMGCI-MDASCCDHSA-N
MW585.87 g/mol
LogP2.15
Rot. Bonds9

About [(1R,2S,4R)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate

[(1R,2S,4R)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (PubChem CID 151168692) has the molecular formula C21H22BrClN6O5S and a molecular weight of 585.87 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
PubChem CID151168692
Molecular FormulaC21H22BrClN6O5S
Molecular Weight585.87 g/mol
Exact Mass584.02
IUPAC Name[(1R,2S,4R)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
SMILESCNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(Cc3cc(Br)ccc3Cl)n2)C[C@@H]1O
InChIInChI=1S/C21H22BrClN6O5S/c1-24-35(32,33)34-19-8-14(7-18(19)30)27-21-15(9-25-11-26-21)20(31)17-4-5-29(28-17)10-12-6-13(22)2-3-16(12)23/h2-6,9,11,14,18-19,24,30H,7-8,10H2,1H3,(H,25,26,27)/t14-,18+,19-/m1/s1
InChIKeyNBUSUDDQVSMGCI-MDASCCDHSA-N
XLogP2.15
TPSA148.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.87
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,2S,4R)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2S,4R)-4-[[5-[1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 150053249
[(1R,2S,4R)-4-[[5-[1-[(5-bromo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151384274
[(1R,2S,4R)-4-[[5-[1-[(2,5-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151368323
[(1R,2S,4R)-4-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151948773
[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[(1-methyl-2-oxo-3-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 151014202
[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(3-hydroxyoxetan-3-yl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150864774
[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[3-(4-hydroxyoxan-4-yl)prop-2-ynyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150016758
[(1R,2S,4R)-4-[[5-[1-benzyl-5-(hydroxymethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151356212
[(1R,2S,4R)-4-[[5-[1-[(1R)-1-(6-bromo-2-pyridinyl)ethyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151891543
[(1R,2R,3S,4R)-4-[[5-[1-[(6-bromo-2-pyridinyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl] N-methylsulfamate
CID 151555633
[(1R,2S,4R)-4-[[5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 150198034
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[[5-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150843816

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (CID 151168692) is [(1R,2S,4R)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(Cc3cc(Br)ccc3Cl)n2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
The InChIKey is NBUSUDDQVSMGCI-MDASCCDHSA-N. The full InChI is InChI=1S/C21H22BrClN6O5S/c1-24-35(32,33)34-19-8-14(7-18(19)30)27-21-15(9-25-11-26-21)20(31)17-4-5-29(28-17)10-12-6-13(22)2-3-16(12)23/h2-6,9,11,14,18-19,24,30H,7-8,10H2,1H3,(H,25,26,27)/t14-,18+,19-/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
[(1R,2S,4R)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate has a molecular weight of 585.87 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[5-[1-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is sourced from PubChem (CID 151168692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).