[(1R,3S)-3-[[6-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C17H29N5O3S — CID 88586307

IUPAC[(1R,3S)-3-[[6-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1CC[C@H](Nc2cc(NCC3CCCCC3)ncn2)C1
InChIInChI=1S/C17H29N5O3S/c18-26(23,24)25-11-14-6-7-15(8-14)22-17-9-16(20-12-21-17)19-10-13-4-2-1-3-5-13/h9,12-15H,1-8,10-11H2,(H2,18,23,24)(H2,19,20,21,22)/t14-,15+/m1/s1
InChIKeyMYKDHMFXOKUNBK-CABCVRRESA-N
MW383.52 g/mol
LogP2.27
Rot. Bonds8

About [(1R,3S)-3-[[6-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,3S)-3-[[6-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 88586307) has the molecular formula C17H29N5O3S and a molecular weight of 383.52 g/mol. Its IUPAC name is [(1R,3S)-3-[[6-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,3S)-3-[[6-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID88586307
Molecular FormulaC17H29N5O3S
Molecular Weight383.52 g/mol
Exact Mass383.20
IUPAC Name[(1R,3S)-3-[[6-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1CC[C@H](Nc2cc(NCC3CCCCC3)ncn2)C1
InChIInChI=1S/C17H29N5O3S/c18-26(23,24)25-11-14-6-7-15(8-14)22-17-9-16(20-12-21-17)19-10-13-4-2-1-3-5-13/h9,12-15H,1-8,10-11H2,(H2,18,23,24)(H2,19,20,21,22)/t14-,15+/m1/s1
InChIKeyMYKDHMFXOKUNBK-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-[[6-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate with MolForge

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Related Compounds

[(1R,2R,3S,4R)-4-[[6-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 59671207
[(1R,3S)-3-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 87160190
[(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
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
[4-[[6-(Methylamino)pyrimidin-4-yl]amino]cyclohexyl]methanol
CID 112753233
[(1R,3S)-3-[(2-piperidin-1-ylpyrimidin-4-yl)amino]cyclopentyl]methanol
CID 128563009
2-[2-[[6-[[2-(2-Hydroxyethyl)cyclopentyl]amino]pyrimidin-4-yl]amino]cyclopentyl]ethanol
CID 133496225
2-[2-[[6-[2-(Hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclopentyl]ethanol
CID 133496246
2-[2-[(6-Piperidin-1-ylpyrimidin-4-yl)amino]cyclopentyl]ethanol
CID 133496417
2-[2-[[6-[3-(Hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]cyclopentyl]ethanol
CID 133496520

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[6-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,3S)-3-[[6-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 88586307) is [(1R,3S)-3-[[6-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,3S)-3-[[6-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,3S)-3-[[6-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1CC[C@H](Nc2cc(NCC3CCCCC3)ncn2)C1.
What is the InChIKey of [(1R,3S)-3-[[6-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is MYKDHMFXOKUNBK-CABCVRRESA-N. The full InChI is InChI=1S/C17H29N5O3S/c18-26(23,24)25-11-14-6-7-15(8-14)22-17-9-16(20-12-21-17)19-10-13-4-2-1-3-5-13/h9,12-15H,1-8,10-11H2,(H2,18,23,24)(H2,19,20,21,22)/t14-,15+/m1/s1.
What are the key properties of [(1R,3S)-3-[[6-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,3S)-3-[[6-(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-[[6-(cyclohexylmethylamino)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 88586307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).