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

C19H22ClN5O5S — CID 88548372

IUPAC[(1S,2R,3S)-1-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@]1(n2ccc3c(NCc4ccc(Cl)cc4)ncnc32)CC[C@H](O)[C@@H]1O
InChIInChI=1S/C19H22ClN5O5S/c20-13-3-1-12(2-4-13)9-22-17-14-6-8-25(18(14)24-11-23-17)19(10-30-31(21,28)29)7-5-15(26)16(19)27/h1-4,6,8,11,15-16,26-27H,5,7,9-10H2,(H2,21,28,29)(H,22,23,24)/t15-,16-,19-/m0/s1
InChIKeyJPMJDMZIOHMECQ-BXWFABGCSA-N
MW467.94 g/mol
LogP1.13
Rot. Bonds7

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

[(1S,2R,3S)-1-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 88548372) has the molecular formula C19H22ClN5O5S and a molecular weight of 467.94 g/mol. Its IUPAC name is [(1S,2R,3S)-1-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2R,3S)-1-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID88548372
Molecular FormulaC19H22ClN5O5S
Molecular Weight467.94 g/mol
Exact Mass467.10
IUPAC Name[(1S,2R,3S)-1-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@]1(n2ccc3c(NCc4ccc(Cl)cc4)ncnc32)CC[C@H](O)[C@@H]1O
InChIInChI=1S/C19H22ClN5O5S/c20-13-3-1-12(2-4-13)9-22-17-14-6-8-25(18(14)24-11-23-17)19(10-30-31(21,28)29)7-5-15(26)16(19)27/h1-4,6,8,11,15-16,26-27H,5,7,9-10H2,(H2,21,28,29)(H,22,23,24)/t15-,16-,19-/m0/s1
InChIKeyJPMJDMZIOHMECQ-BXWFABGCSA-N
XLogP1.13
TPSA152.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.94
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 56944074
[(2R,3S,4R)-5-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
CID 88575196
1-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 5213859
[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 121440976
ethyl 1-[5-amino-6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19142114
[(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate
CID 123981796
[(1S,2S,4R)-4-[4-[[2-(difluoromethoxy)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 58944600
2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(4-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethyl sulfamate
CID 175270030
6-[(4-chlorophenyl)methylamino]-9-methyl-7H-purin-8-one
CID 163348654
4-[[[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzamide
CID 108777718
N-[(4-chlorophenyl)methyl]-6,7,8-trimethoxyquinazolin-4-amine
CID 11710213
N-[(4-chlorophenyl)methyl]-6-ethylquinazolin-4-amine
CID 21002588

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-1-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,2R,3S)-1-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl sulfamate (CID 88548372) is [(1S,2R,3S)-1-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,2R,3S)-1-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,2R,3S)-1-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@]1(n2ccc3c(NCc4ccc(Cl)cc4)ncnc32)CC[C@H](O)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S)-1-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is JPMJDMZIOHMECQ-BXWFABGCSA-N. The full InChI is InChI=1S/C19H22ClN5O5S/c20-13-3-1-12(2-4-13)9-22-17-14-6-8-25(18(14)24-11-23-17)19(10-30-31(21,28)29)7-5-15(26)16(19)27/h1-4,6,8,11,15-16,26-27H,5,7,9-10H2,(H2,21,28,29)(H,22,23,24)/t15-,16-,19-/m0/s1.
What are the key properties of [(1S,2R,3S)-1-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(1S,2R,3S)-1-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl sulfamate has a molecular weight of 467.94 g/mol, XLogP of 1.13, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-1-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 88548372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).