2-[(6S)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile

C17H20N6O — CID 135191130

About 2-[(6S)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile

2-[(6S)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile (PubChem CID 135191130) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-[(6S)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(6S)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile
• PubChem CID: 135191130
• Molecular Formula: C17H20N6O
• Molecular Weight: 324.39 g/mol
• Exact Mass: 324.17
• IUPAC Name: 2-[(6S)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile
• SMILES: CN(c1ncnc2[nH]ccc12)[C@H]1CC2CC(=O)N(CC#N)CC2C1
• InChI: InChI=1S/C17H20N6O/c1-22(17-14-2-4-19-16(14)20-10-21-17)13-6-11-8-15(24)23(5-3-18)9-12(11)7-13/h2,4,10-13H,5-9H2,1H3,(H,19,20,21)/t11?,12?,13-/m0/s1
• InChIKey: MHULLVLQTYTXES-BPCQOVAHSA-N
• XLogP: 1.54
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.39
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile?

The IUPAC name of 2-[(6S)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile (CID 135191130) is 2-[(6S)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(6S)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile?

The canonical SMILES for 2-[(6S)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile is CN(c1ncnc2[nH]ccc12)[C@H]1CC2CC(=O)N(CC#N)CC2C1.

What is the InChIKey of 2-[(6S)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile?

The InChIKey is MHULLVLQTYTXES-BPCQOVAHSA-N. The full InChI is InChI=1S/C17H20N6O/c1-22(17-14-2-4-19-16(14)20-10-21-17)13-6-11-8-15(24)23(5-3-18)9-12(11)7-13/h2,4,10-13H,5-9H2,1H3,(H,19,20,21)/t11?,12?,13-/m0/s1.

What are the key properties of 2-[(6S)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile?

2-[(6S)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile has a molecular weight of 324.39 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 135191130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).