[(1R,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methyl sulfamate

C13H16N4O3S — CID 58944575

IUPAC[(1R,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methyl sulfamate
SMILESCc1ncnc2c1ccn2[C@H]1C=C[C@H](COS(N)(=O)=O)C1
InChIInChI=1S/C13H16N4O3S/c1-9-12-4-5-17(13(12)16-8-15-9)11-3-2-10(6-11)7-20-21(14,18)19/h2-5,8,10-11H,6-7H2,1H3,(H2,14,18,19)/t10-,11-/m0/s1
InChIKeyBCAZEQOBCLTRMZ-QWRGUYRKSA-N
MW308.36 g/mol
LogP1.08
Rot. Bonds4

About [(1R,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methyl sulfamate

[(1R,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methyl sulfamate (PubChem CID 58944575) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is [(1R,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methyl sulfamate
PubChem CID58944575
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name[(1R,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methyl sulfamate
SMILESCc1ncnc2c1ccn2[C@H]1C=C[C@H](COS(N)(=O)=O)C1
InChIInChI=1S/C13H16N4O3S/c1-9-12-4-5-17(13(12)16-8-15-9)11-3-2-10(6-11)7-20-21(14,18)19/h2-5,8,10-11H,6-7H2,1H3,(H2,14,18,19)/t10-,11-/m0/s1
InChIKeyBCAZEQOBCLTRMZ-QWRGUYRKSA-N
XLogP1.08
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methyl sulfamate?
The IUPAC name of [(1R,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methyl sulfamate (CID 58944575) is [(1R,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methyl sulfamate.
What is the SMILES notation for [(1R,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methyl sulfamate?
The canonical SMILES for [(1R,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methyl sulfamate is Cc1ncnc2c1ccn2[C@H]1C=C[C@H](COS(N)(=O)=O)C1.
What is the InChIKey of [(1R,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methyl sulfamate?
The InChIKey is BCAZEQOBCLTRMZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-9-12-4-5-17(13(12)16-8-15-9)11-3-2-10(6-11)7-20-21(14,18)19/h2-5,8,10-11H,6-7H2,1H3,(H2,14,18,19)/t10-,11-/m0/s1.
What are the key properties of [(1R,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methyl sulfamate?
[(1R,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methyl sulfamate has a molecular weight of 308.36 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methyl sulfamate is sourced from PubChem (CID 58944575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).