[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate

C19H21ClN4O4S2 — CID 56944074

IUPAC[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](c2csc3c(NCc4ccc(Cl)cc4)ncnc23)C[C@@H]1O
InChIInChI=1S/C19H21ClN4O4S2/c20-14-3-1-11(2-4-14)7-22-19-18-17(23-10-24-19)15(9-29-18)12-5-13(16(25)6-12)8-28-30(21,26)27/h1-4,9-10,12-13,16,25H,5-8H2,(H2,21,26,27)(H,22,23,24)/t12-,13+,16+/m1/s1
InChIKeyACAHSMKAJHMVSA-WWGRRREGSA-N
MW468.99 g/mol
LogP3.03
Rot. Bonds7

About [(1S,2S,4R)-4-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate

[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 56944074) has the molecular formula C19H21ClN4O4S2 and a molecular weight of 468.99 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID56944074
Molecular FormulaC19H21ClN4O4S2
Molecular Weight468.99 g/mol
Exact Mass468.07
IUPAC Name[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@H]1C[C@@H](c2csc3c(NCc4ccc(Cl)cc4)ncnc23)C[C@@H]1O
InChIInChI=1S/C19H21ClN4O4S2/c20-14-3-1-11(2-4-14)7-22-19-18-17(23-10-24-19)15(9-29-18)12-5-13(16(25)6-12)8-28-30(21,26)27/h1-4,9-10,12-13,16,25H,5-8H2,(H2,21,26,27)(H,22,23,24)/t12-,13+,16+/m1/s1
InChIKeyACAHSMKAJHMVSA-WWGRRREGSA-N
XLogP3.03
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3S,4R)-5-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
CID 88575196
[(2R,3S,4R,5S)-5-[4-[(2-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
CID 56943780
N-[(4-chlorophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-amine
CID 102686195
trans-(1S,2S)-4-(4-tert-butylsulfonylthieno[3,2-d]pyrimidin-7-yl)-2-(methoxymethoxymethyl)cyclopentan-1-ol
CID 66822990
[(1S,2S,4S)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 56943977
[(1S,2R,3S)-1-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 88548372
[(1R,2S,4R)-4-[[6-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 24829873
[(1R,2S,4R)-4-[[5-[1-[(4-chlorophenyl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 90469618
[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 121440976
[(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 153016503
[(1R,2S,4R)-4-[[5-[4-(6-chloro-1,3-dihydro-2-benzothiophen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639360
[(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628838

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2S,4R)-4-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate (CID 56944074) is [(1S,2S,4R)-4-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,4R)-4-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2S,4R)-4-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1C[C@@H](c2csc3c(NCc4ccc(Cl)cc4)ncnc23)C[C@@H]1O.
What is the InChIKey of [(1S,2S,4R)-4-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is ACAHSMKAJHMVSA-WWGRRREGSA-N. The full InChI is InChI=1S/C19H21ClN4O4S2/c20-14-3-1-11(2-4-14)7-22-19-18-17(23-10-24-19)15(9-29-18)12-5-13(16(25)6-12)8-28-30(21,26)27/h1-4,9-10,12-13,16,25H,5-8H2,(H2,21,26,27)(H,22,23,24)/t12-,13+,16+/m1/s1.
What are the key properties of [(1S,2S,4R)-4-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate?
[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 468.99 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-4-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 56944074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).