6-(3-aminopiperidin-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C28H32N8O2 — CID 68965423

About 6-(3-aminopiperidin-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-(3-aminopiperidin-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 68965423) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 6-(3-aminopiperidin-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-(3-aminopiperidin-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 68965423
• Molecular Formula: C28H32N8O2
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.26
• IUPAC Name: 6-(3-aminopiperidin-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: CC(C)=CCn1c(N2CCCC(N)C2)c(C#N)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C
• InChI: InChI=1S/C28H32N8O2/c1-17(2)11-13-35-25-24(21(14-29)26(35)34-12-7-8-19(30)15-34)33(4)28(38)36(27(25)37)16-23-31-18(3)20-9-5-6-10-22(20)32-23/h5-6,9-11,19H,7-8,12-13,15-16,30H2,1-4H3
• InChIKey: BJBOAPYAMPEKGS-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 127.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopiperidin-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 6-(3-aminopiperidin-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 68965423) is 6-(3-aminopiperidin-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 6-(3-aminopiperidin-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 6-(3-aminopiperidin-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is CC(C)=CCn1c(N2CCCC(N)C2)c(C#N)c2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C.

What is the InChIKey of 6-(3-aminopiperidin-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is BJBOAPYAMPEKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-17(2)11-13-35-25-24(21(14-29)26(35)34-12-7-8-19(30)15-34)33(4)28(38)36(27(25)37)16-23-31-18(3)20-9-5-6-10-22(20)32-23/h5-6,9-11,19H,7-8,12-13,15-16,30H2,1-4H3.

What are the key properties of 6-(3-aminopiperidin-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

6-(3-aminopiperidin-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 512.62 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-aminopiperidin-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 68965423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).