4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(1-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

C31H25Cl2FN8O3 — CID 155691199

About 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(1-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(1-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 155691199) has the molecular formula C31H25Cl2FN8O3 and a molecular weight of 647.50 g/mol. Its IUPAC name is 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(1-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(1-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• PubChem CID: 155691199
• Molecular Formula: C31H25Cl2FN8O3
• Molecular Weight: 647.50 g/mol
• Exact Mass: 646.14
• IUPAC Name: 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(1-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-n2c(NCc3ncn(-c4ccccc4)n3)nc3c(c2=O)C[C@@H](F)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
• InChI: InChI=1S/C31H25Cl2FN8O3/c1-35-28(43)18-7-10-21(11-8-18)42-30(45)22-14-26(34)40(29(44)19-9-12-23(32)24(33)13-19)16-25(22)38-31(42)36-15-27-37-17-41(39-27)20-5-3-2-4-6-20/h2-13,17,26H,14-16H2,1H3,(H,35,43)(H,36,38)/t26-/m0/s1
• InChIKey: HTIIRFYCZDUMNL-SANMLTNESA-N
• XLogP: 4.59
• TPSA: 127.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.50
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(1-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The IUPAC name of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(1-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 155691199) is 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(1-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(1-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The canonical SMILES for 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(1-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(NCc3ncn(-c4ccccc4)n3)nc3c(c2=O)C[C@@H](F)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1.

What is the InChIKey of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(1-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The InChIKey is HTIIRFYCZDUMNL-SANMLTNESA-N. The full InChI is InChI=1S/C31H25Cl2FN8O3/c1-35-28(43)18-7-10-21(11-8-18)42-30(45)22-14-26(34)40(29(44)19-9-12-23(32)24(33)13-19)16-25(22)38-31(42)36-15-27-37-17-41(39-27)20-5-3-2-4-6-20/h2-13,17,26H,14-16H2,1H3,(H,35,43)(H,36,38)/t26-/m0/s1.

What are the key properties of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(1-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(1-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 647.50 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-fluoro-4-oxo-2-[(1-phenyl-1,2,4-triazol-3-yl)methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 155691199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).