[(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate

C14H19N5O4S — CID 123981796

IUPAC[(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate
SMILESCC(=O)Nc1ncnc2c1ccn2[C@@H]1CC[C@H](COS(N)(=O)=O)C1
InChIInChI=1S/C14H19N5O4S/c1-9(20)18-13-12-4-5-19(14(12)17-8-16-13)11-3-2-10(6-11)7-23-24(15,21)22/h4-5,8,10-11H,2-3,6-7H2,1H3,(H2,15,21,22)(H,16,17,18,20)/t10-,11+/m0/s1
InChIKeyRZZDABUECSSHQZ-WDEREUQCSA-N
MW353.40 g/mol
LogP0.95
Rot. Bonds5

About [(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate

[(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate (PubChem CID 123981796) has the molecular formula C14H19N5O4S and a molecular weight of 353.40 g/mol. Its IUPAC name is [(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate
PubChem CID123981796
Molecular FormulaC14H19N5O4S
Molecular Weight353.40 g/mol
Exact Mass353.12
IUPAC Name[(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate
SMILESCC(=O)Nc1ncnc2c1ccn2[C@@H]1CC[C@H](COS(N)(=O)=O)C1
InChIInChI=1S/C14H19N5O4S/c1-9(20)18-13-12-4-5-19(14(12)17-8-16-13)11-3-2-10(6-11)7-23-24(15,21)22/h4-5,8,10-11H,2-3,6-7H2,1H3,(H2,15,21,22)(H,16,17,18,20)/t10-,11+/m0/s1
InChIKeyRZZDABUECSSHQZ-WDEREUQCSA-N
XLogP0.95
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
CID 24966994
[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl 4-methylbenzenesulfonate;propane-2,2-diol
CID 145263750
[(1S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 88557248
[(1R,2R,4S)-2-hydroxy-4-[4-[[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
CID 87839586
[(1S,2S,4R)-2-hydroxy-4-[4-[[(1S)-2,3,4,5-tetrahydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl sulfamate
CID 118588948
7-[3-(methylaminomethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 123569823
[(1S,2S,4R)-4-[4-[[2-(difluoromethoxy)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 58944600
[(1R,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methyl sulfamate
CID 58944575
[(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate
CID 58944623
[(1S,3R)-3-(6-aminopurin-9-yl)cyclopentyl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 91095094
[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 58944615
N-[7-[3-[(4-chloro-3-fluorophenyl)-hydroxymethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide
CID 142419611

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate?
The IUPAC name of [(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate (CID 123981796) is [(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate is CC(=O)Nc1ncnc2c1ccn2[C@@H]1CC[C@H](COS(N)(=O)=O)C1.
What is the InChIKey of [(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate?
The InChIKey is RZZDABUECSSHQZ-WDEREUQCSA-N. The full InChI is InChI=1S/C14H19N5O4S/c1-9(20)18-13-12-4-5-19(14(12)17-8-16-13)11-3-2-10(6-11)7-23-24(15,21)22/h4-5,8,10-11H,2-3,6-7H2,1H3,(H2,15,21,22)(H,16,17,18,20)/t10-,11+/m0/s1.
What are the key properties of [(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate?
[(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate has a molecular weight of 353.40 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(4-acetamidopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl sulfamate is sourced from PubChem (CID 123981796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).