[3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C21H24N6O4S — CID 123309034

IUPAC[3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OCC1CCC(Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)C1
InChIInChI=1S/C21H24N6O4S/c22-32(29,30)31-13-16-6-7-17(10-16)25-21-18(11-23-14-24-21)20(28)19-8-9-27(26-19)12-15-4-2-1-3-5-15/h1-5,8-9,11,14,16-17H,6-7,10,12-13H2,(H2,22,29,30)(H,23,24,25)
InChIKeyNEVJVFPWIQWTSI-UHFFFAOYSA-N
MW456.53 g/mol
LogP1.75
Rot. Bonds9

About [3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 123309034) has the molecular formula C21H24N6O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is [3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID123309034
Molecular FormulaC21H24N6O4S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC Name[3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OCC1CCC(Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)C1
InChIInChI=1S/C21H24N6O4S/c22-32(29,30)31-13-16-6-7-17(10-16)25-21-18(11-23-14-24-21)20(28)19-8-9-27(26-19)12-15-4-2-1-3-5-15/h1-5,8-9,11,14,16-17H,6-7,10,12-13H2,(H2,22,29,30)(H,23,24,25)
InChIKeyNEVJVFPWIQWTSI-UHFFFAOYSA-N
XLogP1.75
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[3-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123689109
[(1R,3S)-3-[[5-[1-[(3-ethenylsulfinylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144770222
[(1R,3S)-3-[[3-(1-benzylpyrazole-3-carbonyl)-4-pyridinyl]amino]cyclopentyl]methyl sulfamate
CID 144770227
[3-[[5-[1-[(2,5-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123527015
[(1R,3S)-3-[[5-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144770013
[(1R,2S,4R)-4-[[5-[1-[(4-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90469618
[(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144769917
[(1R,2S,4R)-4-[[5-[1-[(3-tert-butylphenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468779
[(1R,3S)-3-[[5-(5-benzylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354224
[(1R,2S,4R)-4-[[5-[1-[(2,4-difluorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90468713
[3-fluoro-4-[[5-[1-[[3-[methyl(prop-2-enoyl)amino]phenyl]methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123929776
[3-[[3-[1-[[3-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carbonyl]-4-pyridinyl]amino]cyclopentyl]methyl sulfamate
CID 123722009

Frequently Asked Questions

What is the IUPAC name of [3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 123309034) is [3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OCC1CCC(Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)C1.
What is the InChIKey of [3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is NEVJVFPWIQWTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S/c22-32(29,30)31-13-16-6-7-17(10-16)25-21-18(11-23-14-24-21)20(28)19-8-9-27(26-19)12-15-4-2-1-3-5-15/h1-5,8-9,11,14,16-17H,6-7,10,12-13H2,(H2,22,29,30)(H,23,24,25).
What are the key properties of [3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 456.53 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 123309034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).