2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-[(5-chloro-4-methylquinazolin-2-yl)methyl]-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione

C25H27ClN8O2 — CID 76528675

About 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-[(5-chloro-4-methylquinazolin-2-yl)methyl]-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-[(5-chloro-4-methylquinazolin-2-yl)methyl]-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione (PubChem CID 76528675) has the molecular formula C25H27ClN8O2 and a molecular weight of 507.00 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-[(5-chloro-4-methylquinazolin-2-yl)methyl]-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione.

Molecular Properties

• Compound Name: 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-[(5-chloro-4-methylquinazolin-2-yl)methyl]-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione
• PubChem CID: 76528675
• Molecular Formula: C25H27ClN8O2
• Molecular Weight: 507.00 g/mol
• Exact Mass: 506.19
• IUPAC Name: 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-[(5-chloro-4-methylquinazolin-2-yl)methyl]-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione
• SMILES: CC#CCn1c(N2CCCC(N)C2)nc2c(C)c(=O)n(Cc3nc(C)c4c(Cl)cccc4n3)c(=O)n21
• InChI: InChI=1S/C25H27ClN8O2/c1-4-5-12-33-24(31-11-7-8-17(27)13-31)30-22-15(2)23(35)32(25(36)34(22)33)14-20-28-16(3)21-18(26)9-6-10-19(21)29-20/h6,9-10,17H,7-8,11-14,27H2,1-3H3
• InChIKey: SVWGWWKTAPZKPA-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 116.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.00
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
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 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-[(5-chloro-4-methylquinazolin-2-yl)methyl]-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione?

The IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-[(5-chloro-4-methylquinazolin-2-yl)methyl]-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione (CID 76528675) is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-[(5-chloro-4-methylquinazolin-2-yl)methyl]-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione.

What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-[(5-chloro-4-methylquinazolin-2-yl)methyl]-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione?

The canonical SMILES for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-[(5-chloro-4-methylquinazolin-2-yl)methyl]-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione is CC#CCn1c(N2CCCC(N)C2)nc2c(C)c(=O)n(Cc3nc(C)c4c(Cl)cccc4n3)c(=O)n21.

What is the InChIKey of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-[(5-chloro-4-methylquinazolin-2-yl)methyl]-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione?

The InChIKey is SVWGWWKTAPZKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O2/c1-4-5-12-33-24(31-11-7-8-17(27)13-31)30-22-15(2)23(35)32(25(36)34(22)33)14-20-28-16(3)21-18(26)9-6-10-19(21)29-20/h6,9-10,17H,7-8,11-14,27H2,1-3H3.

What are the key properties of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-[(5-chloro-4-methylquinazolin-2-yl)methyl]-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione?

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-[(5-chloro-4-methylquinazolin-2-yl)methyl]-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione has a molecular weight of 507.00 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-[(5-chloro-4-methylquinazolin-2-yl)methyl]-8-methyl-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-dione is sourced from PubChem (CID 76528675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).