3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile

C21H20N6O — CID 139513327

About 3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile

3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile (PubChem CID 139513327) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile
• PubChem CID: 139513327
• Molecular Formula: C21H20N6O
• Molecular Weight: 372.43 g/mol
• Exact Mass: 372.17
• IUPAC Name: 3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile
• SMILES: CN(c1ncnc2[nH]ccc12)C1CC2(C1)CN(C(=O)c1cccc(C#N)c1)C2
• InChI: InChI=1S/C21H20N6O/c1-26(19-17-5-6-23-18(17)24-13-25-19)16-8-21(9-16)11-27(12-21)20(28)15-4-2-3-14(7-15)10-22/h2-7,13,16H,8-9,11-12H2,1H3,(H,23,24,25)
• InChIKey: YPBRWUQWYVFATN-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.43
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile?

The IUPAC name of 3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile (CID 139513327) is 3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile.

What is the SMILES notation for 3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile?

The canonical SMILES for 3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile is CN(c1ncnc2[nH]ccc12)C1CC2(C1)CN(C(=O)c1cccc(C#N)c1)C2.

What is the InChIKey of 3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile?

The InChIKey is YPBRWUQWYVFATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-26(19-17-5-6-23-18(17)24-13-25-19)16-8-21(9-16)11-27(12-21)20(28)15-4-2-3-14(7-15)10-22/h2-7,13,16H,8-9,11-12H2,1H3,(H,23,24,25).

What are the key properties of 3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile?

3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile has a molecular weight of 372.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile is sourced from PubChem (CID 139513327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).