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

C30H28F2N6O2 — CID 67476327

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

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylpyrrolidin-3-yl)methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (PubChem CID 67476327) has the molecular formula C30H28F2N6O2 and a molecular weight of 542.59 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylpyrrolidin-3-yl)methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylpyrrolidin-3-yl)methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 67476327
• Molecular Formula: C30H28F2N6O2
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.22
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylpyrrolidin-3-yl)methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
• SMILES: CN1CCC(CNc2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc23)C1
• InChI: InChI=1S/C30H28F2N6O2/c1-37-13-10-22(17-37)16-34-28-24-14-20(7-9-27(24)35-19-36-28)4-2-11-33-29(39)23-5-3-12-38(30(23)40)18-21-6-8-25(31)26(32)15-21/h3,5-9,12,14-15,19,22H,10-11,13,16-18H2,1H3,(H,33,39)(H,34,35,36)
• InChIKey: WOCXUJOMSDZYKB-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
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-[(1-methylpyrrolidin-3-yl)methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylpyrrolidin-3-yl)methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (CID 67476327) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylpyrrolidin-3-yl)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-[(1-methylpyrrolidin-3-yl)methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylpyrrolidin-3-yl)methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is CN1CCC(CNc2ncnc3ccc(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-[(1-methylpyrrolidin-3-yl)methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?

The InChIKey is WOCXUJOMSDZYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O2/c1-37-13-10-22(17-37)16-34-28-24-14-20(7-9-27(24)35-19-36-28)4-2-11-33-29(39)23-5-3-12-38(30(23)40)18-21-6-8-25(31)26(32)15-21/h3,5-9,12,14-15,19,22H,10-11,13,16-18H2,1H3,(H,33,39)(H,34,35,36).

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

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(1-methylpyrrolidin-3-yl)methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide has a molecular weight of 542.59 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 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-[(1-methylpyrrolidin-3-yl)methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 67476327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).