[(1R,3S)-3-[[5-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C21H24BrFN6O4S — CID 144770030

IUPAC[(1R,3S)-3-[[5-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(O)c2ccn(Cc3cc(Br)ccc3F)n2)C1
InChIInChI=1S/C21H24BrFN6O4S/c22-15-2-4-18(23)14(8-15)10-29-6-5-19(28-29)20(30)17-9-25-12-26-21(17)27-16-3-1-13(7-16)11-33-34(24,31)32/h2,4-6,8-9,12-13,16,20,30H,1,3,7,10-11H2,(H2,24,31,32)(H,25,26,27)/t13-,16+,20?/m1/s1
InChIKeyRWELCOGDFFNUTH-YDCKXFNSSA-N
MW555.43 g/mol
LogP2.51
Rot. Bonds9

About [(1R,3S)-3-[[5-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,3S)-3-[[5-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 144770030) has the molecular formula C21H24BrFN6O4S and a molecular weight of 555.43 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,3S)-3-[[5-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID144770030
Molecular FormulaC21H24BrFN6O4S
Molecular Weight555.43 g/mol
Exact Mass554.07
IUPAC Name[(1R,3S)-3-[[5-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(O)c2ccn(Cc3cc(Br)ccc3F)n2)C1
InChIInChI=1S/C21H24BrFN6O4S/c22-15-2-4-18(23)14(8-15)10-29-6-5-19(28-29)20(30)17-9-25-12-26-21(17)27-16-3-1-13(7-16)11-33-34(24,31)32/h2,4-6,8-9,12-13,16,20,30H,1,3,7,10-11H2,(H2,24,31,32)(H,25,26,27)/t13-,16+,20?/m1/s1
InChIKeyRWELCOGDFFNUTH-YDCKXFNSSA-N
XLogP2.51
TPSA145.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.43
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1R,3S)-3-[[5-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate 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

[3-[[5-[1-[(2,5-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123527015
[(1R,2S,4R)-2-hydroxy-4-[[5-[hydroxy-[1-[[3-(2-hydroxypropan-2-yl)phenyl]methyl]pyrazol-3-yl]methyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 130179333
[(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144770013
[(1R)-3-[[5-[[4-[(3-bromophenyl)-hydroxymethyl]thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 163511843
[3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123309034
[(1R,3S)-3-[[5-[[4-(7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl)thiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 162574059
[3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123689109
[(1R,2S,4R)-4-[[5-[1-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468713
[(1R,3S)-3-[[5-[5-chloro-4-(1-hydroxy-2-methylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991502
[(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144770222
[(1R,3S)-3-[[5-[4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354504
[(1R,3S)-3-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 163734178

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,3S)-3-[[5-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 144770030) is [(1R,3S)-3-[[5-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,3S)-3-[[5-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,3S)-3-[[5-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(O)c2ccn(Cc3cc(Br)ccc3F)n2)C1.
What is the InChIKey of [(1R,3S)-3-[[5-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is RWELCOGDFFNUTH-YDCKXFNSSA-N. The full InChI is InChI=1S/C21H24BrFN6O4S/c22-15-2-4-18(23)14(8-15)10-29-6-5-19(28-29)20(30)17-9-25-12-26-21(17)27-16-3-1-13(7-16)11-33-34(24,31)32/h2,4-6,8-9,12-13,16,20,30H,1,3,7,10-11H2,(H2,24,31,32)(H,25,26,27)/t13-,16+,20?/m1/s1.
What are the key properties of [(1R,3S)-3-[[5-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,3S)-3-[[5-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 555.43 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[5-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 144770030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).