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

C22H23BrFN5O5S — CID 150198034

IUPAC[(1R,2S,4R)-4-[[5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
SMILESCNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(F)c(Br)c3)c2)C[C@@H]1O
InChIInChI=1S/C22H23BrFN5O5S/c1-25-35(32,33)34-20-8-15(7-19(20)30)28-22-16(9-26-12-27-22)21(31)14-4-5-29(11-14)10-13-2-3-18(24)17(23)6-13/h2-6,9,11-12,15,19-20,25,30H,7-8,10H2,1H3,(H,26,27,28)/t15-,19+,20-/m1/s1
InChIKeyFOVZJATXYGYDEL-UIAACRFSSA-N
MW568.43 g/mol
LogP2.24
Rot. Bonds9

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

[(1R,2S,4R)-4-[[5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (PubChem CID 150198034) has the molecular formula C22H23BrFN5O5S and a molecular weight of 568.43 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
PubChem CID150198034
Molecular FormulaC22H23BrFN5O5S
Molecular Weight568.43 g/mol
Exact Mass567.06
IUPAC Name[(1R,2S,4R)-4-[[5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
SMILESCNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(F)c(Br)c3)c2)C[C@@H]1O
InChIInChI=1S/C22H23BrFN5O5S/c1-25-35(32,33)34-20-8-15(7-19(20)30)28-22-16(9-26-12-27-22)21(31)14-4-5-29(11-14)10-13-2-3-18(24)17(23)6-13/h2-6,9,11-12,15,19-20,25,30H,7-8,10H2,1H3,(H,26,27,28)/t15-,19+,20-/m1/s1
InChIKeyFOVZJATXYGYDEL-UIAACRFSSA-N
XLogP2.24
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.43
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

[(1R,2S,4R)-2-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl] N-methylsulfamate
CID 150368119
[4-[[5-[1-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 123684943
[(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-[(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-[(5-bromo-2-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151168692
[(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,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
[3-fluoro-4-[[5-[1-[(4-fluoro-3-methoxyphenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123453985
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (CID 150198034) is [(1R,2S,4R)-4-[[5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(F)c(Br)c3)c2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
The InChIKey is FOVZJATXYGYDEL-UIAACRFSSA-N. The full InChI is InChI=1S/C22H23BrFN5O5S/c1-25-35(32,33)34-20-8-15(7-19(20)30)28-22-16(9-26-12-27-22)21(31)14-4-5-29(11-14)10-13-2-3-18(24)17(23)6-13/h2-6,9,11-12,15,19-20,25,30H,7-8,10H2,1H3,(H,26,27,28)/t15-,19+,20-/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
[(1R,2S,4R)-4-[[5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate has a molecular weight of 568.43 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[5-[1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is sourced from PubChem (CID 150198034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).