N-[3-[4-[benzyl(methyl)amino]quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide

C31H24F2N6O2 — CID 67476295

About N-[3-[4-[benzyl(methyl)amino]quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide

N-[3-[4-[benzyl(methyl)amino]quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476295) has the molecular formula C31H24F2N6O2 and a molecular weight of 550.57 g/mol. Its IUPAC name is N-[3-[4-[benzyl(methyl)amino]quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[benzyl(methyl)amino]quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
• PubChem CID: 67476295
• Molecular Formula: C31H24F2N6O2
• Molecular Weight: 550.57 g/mol
• Exact Mass: 550.19
• IUPAC Name: N-[3-[4-[benzyl(methyl)amino]quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
• SMILES: CN(Cc1ccccc1)c1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
• InChI: InChI=1S/C31H24F2N6O2/c1-38(17-22-6-3-2-4-7-22)29-24-14-21(10-12-28(24)36-19-37-29)8-5-13-35-30(40)25-16-34-20-39(31(25)41)18-23-9-11-26(32)27(33)15-23/h2-4,6-7,9-12,14-16,19-20H,13,17-18H2,1H3,(H,35,40)
• InChIKey: HDMPYQVIOQVMFP-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.57
LogP ≤ 5	3.93
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 N-[3-[4-[benzyl(methyl)amino]quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?

The IUPAC name of N-[3-[4-[benzyl(methyl)amino]quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide (CID 67476295) is N-[3-[4-[benzyl(methyl)amino]quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-[4-[benzyl(methyl)amino]quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[4-[benzyl(methyl)amino]quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide is CN(Cc1ccccc1)c1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12.

What is the InChIKey of N-[3-[4-[benzyl(methyl)amino]quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?

The InChIKey is HDMPYQVIOQVMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N6O2/c1-38(17-22-6-3-2-4-7-22)29-24-14-21(10-12-28(24)36-19-37-29)8-5-13-35-30(40)25-16-34-20-39(31(25)41)18-23-9-11-26(32)27(33)15-23/h2-4,6-7,9-12,14-16,19-20H,13,17-18H2,1H3,(H,35,40).

What are the key properties of N-[3-[4-[benzyl(methyl)amino]quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?

N-[3-[4-[benzyl(methyl)amino]quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 550.57 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[benzyl(methyl)amino]quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).