[(1R,3S)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C17H29N5O3S — CID 87160190

IUPAC[(1R,3S)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ccnc(NCC3CCCCC3)n2)C1
InChIInChI=1S/C17H29N5O3S/c18-26(23,24)25-12-14-6-7-15(10-14)21-16-8-9-19-17(22-16)20-11-13-4-2-1-3-5-13/h8-9,13-15H,1-7,10-12H2,(H2,18,23,24)(H2,19,20,21,22)/t14-,15+/m1/s1
InChIKeyPHLVFXVIQWMISB-CABCVRRESA-N
MW383.52 g/mol
LogP2.27
Rot. Bonds8

About [(1R,3S)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,3S)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 87160190) has the molecular formula C17H29N5O3S and a molecular weight of 383.52 g/mol. Its IUPAC name is [(1R,3S)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,3S)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID87160190
Molecular FormulaC17H29N5O3S
Molecular Weight383.52 g/mol
Exact Mass383.20
IUPAC Name[(1R,3S)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ccnc(NCC3CCCCC3)n2)C1
InChIInChI=1S/C17H29N5O3S/c18-26(23,24)25-12-14-6-7-15(10-14)21-16-8-9-19-17(22-16)20-11-13-4-2-1-3-5-13/h8-9,13-15H,1-7,10-12H2,(H2,18,23,24)(H2,19,20,21,22)/t14-,15+/m1/s1
InChIKeyPHLVFXVIQWMISB-CABCVRRESA-N
XLogP2.27
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1R,3S)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate with MolForge

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Related Compounds

[(1R,2R,3S,4R)-4-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 24829868
[(3R,4R)-3-fluoro-4-(pyrimidin-4-ylamino)cyclopentyl]methanol
CID 166924379
[(1R,3R)-3-(pyrimidin-2-ylamino)cyclopentyl]methanol
CID 57162301
[(1R,3S)-3-[[6-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 88586307
[(1R,2R,3S)-4-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 118421584
[(1R,2S,4R)-2-hydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]methyl sulfamate
CID 141199424
[(1S,2S,4R)-2-hydroxy-4-(pyrimidin-4-ylamino)cyclopentyl]methyl sulfamate
CID 141199448
[3-[(2-Methylpyrimidin-4-yl)amino]cyclopentyl]methanol
CID 142588290
N-[(1S,3R)-3-[[hydroxy(oxido)phosphinothioyl]oxymethyl]cyclopentyl]pyrimidin-4-amine
CID 142588334
N-[(1S,3R)-3-(dihydroxyphosphinothioyloxymethyl)cyclopentyl]pyrimidin-4-amine
CID 142588335
(1S,2R,4R)-2-(hydroxymethyl)-4-(pyrimidin-4-ylamino)cyclopentan-1-ol
CID 155663676
[(3S)-3-[(2-methylpyrimidin-4-yl)amino]cyclopentyl]methanol
CID 166924143

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,3S)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 87160190) is [(1R,3S)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,3S)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,3S)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ccnc(NCC3CCCCC3)n2)C1.
What is the InChIKey of [(1R,3S)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is PHLVFXVIQWMISB-CABCVRRESA-N. The full InChI is InChI=1S/C17H29N5O3S/c18-26(23,24)25-12-14-6-7-15(10-14)21-16-8-9-19-17(22-16)20-11-13-4-2-1-3-5-13/h8-9,13-15H,1-7,10-12H2,(H2,18,23,24)(H2,19,20,21,22)/t14-,15+/m1/s1.
What are the key properties of [(1R,3S)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,3S)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 383.52 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 87160190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).