6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-N,1-dimethyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxamide

C27H30N8O3 — CID 143623826

About 6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-N,1-dimethyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxamide

6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-N,1-dimethyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 143623826) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is 6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-N,1-dimethyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-N,1-dimethyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 143623826
• Molecular Formula: C27H30N8O3
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.24
• IUPAC Name: 6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-N,1-dimethyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxamide
• SMILES: CC#CCn1c(N2CCCC(N)C2)c(C(=O)NC)c2c1c(=O)n(Cc1ncc3ccccc3n1)c(=O)n2C
• InChI: InChI=1S/C27H30N8O3/c1-4-5-13-34-23-22(21(24(36)29-2)25(34)33-12-8-10-18(28)15-33)32(3)27(38)35(26(23)37)16-20-30-14-17-9-6-7-11-19(17)31-20/h6-7,9,11,14,18H,8,10,12-13,15-16,28H2,1-3H3,(H,29,36)
• InChIKey: UNWFNHZRTNWTOF-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 133.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-N,1-dimethyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-N,1-dimethyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 143623826) is 6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-N,1-dimethyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-N,1-dimethyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-N,1-dimethyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxamide is CC#CCn1c(N2CCCC(N)C2)c(C(=O)NC)c2c1c(=O)n(Cc1ncc3ccccc3n1)c(=O)n2C.

What is the InChIKey of 6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-N,1-dimethyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is UNWFNHZRTNWTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3/c1-4-5-13-34-23-22(21(24(36)29-2)25(34)33-12-8-10-18(28)15-33)32(3)27(38)35(26(23)37)16-20-30-14-17-9-6-7-11-19(17)31-20/h6-7,9,11,14,18H,8,10,12-13,15-16,28H2,1-3H3,(H,29,36).

What are the key properties of 6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-N,1-dimethyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxamide?

6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-N,1-dimethyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 514.59 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-aminopiperidin-1-yl)-5-but-2-ynyl-N,1-dimethyl-2,4-dioxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 143623826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).