[(1R,3S)-3-[[5-[[4-(2-cyclopropyloxolan-2-yl)thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C23H32N4O5S2 — CID 163588691

IUPAC[(1R,3S)-3-[[5-[[4-(2-cyclopropyloxolan-2-yl)thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCOC(c1cc(C2(C3CC3)CCCO2)cs1)c1cncnc1N[C@H]1CC[C@@H](COS(N)(=O)=O)C1
InChIInChI=1S/C23H32N4O5S2/c1-30-21(20-10-17(13-33-20)23(16-4-5-16)7-2-8-31-23)19-11-25-14-26-22(19)27-18-6-3-15(9-18)12-32-34(24,28)29/h10-11,13-16,18,21H,2-9,12H2,1H3,(H2,24,28,29)(H,25,26,27)/t15-,18+,21?,23?/m1/s1
InChIKeyGNRODOBEPKTVJC-URSGNAORSA-N
MW508.67 g/mol
LogP3.49
Rot. Bonds10

About [(1R,3S)-3-[[5-[[4-(2-cyclopropyloxolan-2-yl)thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,3S)-3-[[5-[[4-(2-cyclopropyloxolan-2-yl)thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 163588691) has the molecular formula C23H32N4O5S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-[[4-(2-cyclopropyloxolan-2-yl)thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,3S)-3-[[5-[[4-(2-cyclopropyloxolan-2-yl)thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID163588691
Molecular FormulaC23H32N4O5S2
Molecular Weight508.67 g/mol
Exact Mass508.18
IUPAC Name[(1R,3S)-3-[[5-[[4-(2-cyclopropyloxolan-2-yl)thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCOC(c1cc(C2(C3CC3)CCCO2)cs1)c1cncnc1N[C@H]1CC[C@@H](COS(N)(=O)=O)C1
InChIInChI=1S/C23H32N4O5S2/c1-30-21(20-10-17(13-33-20)23(16-4-5-16)7-2-8-31-23)19-11-25-14-26-22(19)27-18-6-3-15(9-18)12-32-34(24,28)29/h10-11,13-16,18,21H,2-9,12H2,1H3,(H2,24,28,29)(H,25,26,27)/t15-,18+,21?,23?/m1/s1
InChIKeyGNRODOBEPKTVJC-URSGNAORSA-N
XLogP3.49
TPSA125.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(1R)-3-[[5-[[4-[(3-bromophenyl)-hydroxymethyl]thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 163511843
[(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
[(1R,3S)-3-[[5-[4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354504
[(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354149
[(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354384
[(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-[[5-chloro-4-(3-chlorophenyl)sulfinylthiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 166806230
[(1R,3S)-3-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 163734178
[(1R,3S)-3-[[5-(4-spiro[1,3-dihydroisochromene-4,1'-cyclopropane]-1-ylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354481
4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidine-5-carbaldehyde;2-(5-methylthiophen-3-yl)-2-phenyloxolane
CID 144991551
[(1R,3S)-3-[[5-[5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354307
[(1R,3S)-3-[[5-(5-benzylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354224

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-[[4-(2-cyclopropyloxolan-2-yl)thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,3S)-3-[[5-[[4-(2-cyclopropyloxolan-2-yl)thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 163588691) is [(1R,3S)-3-[[5-[[4-(2-cyclopropyloxolan-2-yl)thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,3S)-3-[[5-[[4-(2-cyclopropyloxolan-2-yl)thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,3S)-3-[[5-[[4-(2-cyclopropyloxolan-2-yl)thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is COC(c1cc(C2(C3CC3)CCCO2)cs1)c1cncnc1N[C@H]1CC[C@@H](COS(N)(=O)=O)C1.
What is the InChIKey of [(1R,3S)-3-[[5-[[4-(2-cyclopropyloxolan-2-yl)thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is GNRODOBEPKTVJC-URSGNAORSA-N. The full InChI is InChI=1S/C23H32N4O5S2/c1-30-21(20-10-17(13-33-20)23(16-4-5-16)7-2-8-31-23)19-11-25-14-26-22(19)27-18-6-3-15(9-18)12-32-34(24,28)29/h10-11,13-16,18,21H,2-9,12H2,1H3,(H2,24,28,29)(H,25,26,27)/t15-,18+,21?,23?/m1/s1.
What are the key properties of [(1R,3S)-3-[[5-[[4-(2-cyclopropyloxolan-2-yl)thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,3S)-3-[[5-[[4-(2-cyclopropyloxolan-2-yl)thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 508.67 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[5-[[4-(2-cyclopropyloxolan-2-yl)thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 163588691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).