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

C32H26F2N6O2 — CID 67476291

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

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[methyl(2-phenylethyl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476291) has the molecular formula C32H26F2N6O2 and a molecular weight of 564.60 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[methyl(2-phenylethyl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[methyl(2-phenylethyl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
• PubChem CID: 67476291
• Molecular Formula: C32H26F2N6O2
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.21
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[methyl(2-phenylethyl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
• SMILES: CN(CCc1ccccc1)c1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12
• InChI: InChI=1S/C32H26F2N6O2/c1-39(15-13-22-6-3-2-4-7-22)30-25-16-23(10-12-29(25)37-20-38-30)8-5-14-36-31(41)26-18-35-21-40(32(26)42)19-24-9-11-27(33)28(34)17-24/h2-4,6-7,9-12,16-18,20-21H,13-15,19H2,1H3,(H,36,41)
• InChIKey: ULGQPQHWEXXDRW-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	3.97
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-[methyl(2-phenylethyl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[methyl(2-phenylethyl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 67476291) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[methyl(2-phenylethyl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

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

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[methyl(2-phenylethyl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is CN(CCc1ccccc1)c1ncnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12.

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

The InChIKey is ULGQPQHWEXXDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N6O2/c1-39(15-13-22-6-3-2-4-7-22)30-25-16-23(10-12-29(25)37-20-38-30)8-5-14-36-31(41)26-18-35-21-40(32(26)42)19-24-9-11-27(33)28(34)17-24/h2-4,6-7,9-12,16-18,20-21H,13-15,19H2,1H3,(H,36,41).

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

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[methyl(2-phenylethyl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 564.60 g/mol, XLogP of 3.97, 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-[methyl(2-phenylethyl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).