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

C29H22F2N6O3 — CID 67476294

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

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(furan-2-yl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 67476294) has the molecular formula C29H22F2N6O3 and a molecular weight of 540.53 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(furan-2-yl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(furan-2-yl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
• PubChem CID: 67476294
• Molecular Formula: C29H22F2N6O3
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.17
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(furan-2-yl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
• SMILES: O=C(NCC#Cc1ccc2ncnc(NCCc3ccco3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C29H22F2N6O3/c30-24-7-5-20(14-25(24)31)16-37-18-32-15-23(29(37)39)28(38)34-10-1-3-19-6-8-26-22(13-19)27(36-17-35-26)33-11-9-21-4-2-12-40-21/h2,4-8,12-15,17-18H,9-11,16H2,(H,34,38)(H,33,35,36)
• InChIKey: OMUUQSLWAGKZSU-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 114.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-(furan-2-yl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(furan-2-yl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide (CID 67476294) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(furan-2-yl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide.

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

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(furan-2-yl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is O=C(NCC#Cc1ccc2ncnc(NCCc3ccco3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O.

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

The InChIKey is OMUUQSLWAGKZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N6O3/c30-24-7-5-20(14-25(24)31)16-37-18-32-15-23(29(37)39)28(38)34-10-1-3-19-6-8-26-22(13-19)27(36-17-35-26)33-11-9-21-4-2-12-40-21/h2,4-8,12-15,17-18H,9-11,16H2,(H,34,38)(H,33,35,36).

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

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(furan-2-yl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 540.53 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[2-(furan-2-yl)ethylamino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 67476294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).