methanamine;5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-yl-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

C27H32N8O — CID 143491697

About methanamine;5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-yl-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile

methanamine;5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-yl-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 143491697) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is methanamine;5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-yl-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: methanamine;5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-yl-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 143491697
• Molecular Formula: C27H32N8O
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.27
• IUPAC Name: methanamine;5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-yl-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: CC(C)=CCn1c(N2CCCCC2)c(C#N)c2ncn(Cc3ncc4ccccc4n3)c(=O)c21.CN
• InChI: InChI=1S/C26H27N7O.CH5N/c1-18(2)10-13-33-24-23(20(14-27)25(33)31-11-6-3-7-12-31)29-17-32(26(24)34)16-22-28-15-19-8-4-5-9-21(19)30-22;1-2/h4-5,8-10,15,17H,3,6-7,11-13,16H2,1-2H3;2H2,1H3
• InChIKey: UAWHFYHZCGEITL-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 118.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methanamine;5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-yl-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of methanamine;5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-yl-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 143491697) is methanamine;5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-yl-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for methanamine;5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-yl-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for methanamine;5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-yl-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is CC(C)=CCn1c(N2CCCCC2)c(C#N)c2ncn(Cc3ncc4ccccc4n3)c(=O)c21.CN.

What is the InChIKey of methanamine;5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-yl-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is UAWHFYHZCGEITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O.CH5N/c1-18(2)10-13-33-24-23(20(14-27)25(33)31-11-6-3-7-12-31)29-17-32(26(24)34)16-22-28-15-19-8-4-5-9-21(19)30-22;1-2/h4-5,8-10,15,17H,3,6-7,11-13,16H2,1-2H3;2H2,1H3.

What are the key properties of methanamine;5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-yl-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile?

methanamine;5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-yl-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 484.61 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methanamine;5-(3-methylbut-2-enyl)-4-oxo-6-piperidin-1-yl-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 143491697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).