1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(3-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide

C33H27F2N5O3 — CID 67476334

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(3-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(3-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (PubChem CID 67476334) has the molecular formula C33H27F2N5O3 and a molecular weight of 579.61 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(3-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(3-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 67476334
• Molecular Formula: C33H27F2N5O3
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.21
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(3-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
• SMILES: COc1cccc(CN(C)c2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc23)c1
• InChI: InChI=1S/C33H27F2N5O3/c1-39(19-23-6-3-8-25(16-23)43-2)31-27-17-22(11-13-30(27)37-21-38-31)7-4-14-36-32(41)26-9-5-15-40(33(26)42)20-24-10-12-28(34)29(35)18-24/h3,5-6,8-13,15-18,21H,14,19-20H2,1-2H3,(H,36,41)
• InChIKey: BCZWPQDHFUSILG-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(3-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(3-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (CID 67476334) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(3-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(3-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(3-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is COc1cccc(CN(C)c2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc23)c1.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(3-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?

The InChIKey is BCZWPQDHFUSILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N5O3/c1-39(19-23-6-3-8-25(16-23)43-2)31-27-17-22(11-13-30(27)37-21-38-31)7-4-14-36-32(41)26-9-5-15-40(33(26)42)20-24-10-12-28(34)29(35)18-24/h3,5-6,8-13,15-18,21H,14,19-20H2,1-2H3,(H,36,41).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(3-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(3-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide has a molecular weight of 579.61 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(3-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 67476334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).