N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[(1-phenyl-2-pyridin-2-ylethyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C33H28F2N6O2 — CID 68586533

About N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[(1-phenyl-2-pyridin-2-ylethyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[(1-phenyl-2-pyridin-2-ylethyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 68586533) has the molecular formula C33H28F2N6O2 and a molecular weight of 578.62 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[(1-phenyl-2-pyridin-2-ylethyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[(1-phenyl-2-pyridin-2-ylethyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
• PubChem CID: 68586533
• Molecular Formula: C33H28F2N6O2
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.22
• IUPAC Name: N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[(1-phenyl-2-pyridin-2-ylethyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
• SMILES: O=C(Nc1ccc(F)c(F)c1)N1CCc2nc(NC(Cc3ccccn3)c3ccccc3)n(-c3ccccc3)c(=O)c2C1
• InChI: InChI=1S/C33H28F2N6O2/c34-27-15-14-24(19-28(27)35)37-33(43)40-18-16-29-26(21-40)31(42)41(25-12-5-2-6-13-25)32(38-29)39-30(22-9-3-1-4-10-22)20-23-11-7-8-17-36-23/h1-15,17,19,30H,16,18,20-21H2,(H,37,43)(H,38,39)
• InChIKey: XXRBRXWDCCRUOP-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[(1-phenyl-2-pyridin-2-ylethyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[(1-phenyl-2-pyridin-2-ylethyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 68586533) is N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[(1-phenyl-2-pyridin-2-ylethyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[(1-phenyl-2-pyridin-2-ylethyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[(1-phenyl-2-pyridin-2-ylethyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is O=C(Nc1ccc(F)c(F)c1)N1CCc2nc(NC(Cc3ccccn3)c3ccccc3)n(-c3ccccc3)c(=O)c2C1.

What is the InChIKey of N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[(1-phenyl-2-pyridin-2-ylethyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?

The InChIKey is XXRBRXWDCCRUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N6O2/c34-27-15-14-24(19-28(27)35)37-33(43)40-18-16-29-26(21-40)31(42)41(25-12-5-2-6-13-25)32(38-29)39-30(22-9-3-1-4-10-22)20-23-11-7-8-17-36-23/h1-15,17,19,30H,16,18,20-21H2,(H,37,43)(H,38,39).

What are the key properties of N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[(1-phenyl-2-pyridin-2-ylethyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?

N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[(1-phenyl-2-pyridin-2-ylethyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 578.62 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-4-oxo-3-phenyl-2-[(1-phenyl-2-pyridin-2-ylethyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 68586533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).