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

C29H20F2N6O2 — CID 44621953

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

N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 44621953) has the molecular formula C29H20F2N6O2 and a molecular weight of 522.52 g/mol. Its IUPAC name is N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
• PubChem CID: 44621953
• Molecular Formula: C29H20F2N6O2
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.16
• IUPAC Name: N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
• SMILES: O=C(NCC#Cc1ccc2nc(Nc3ccccc3)ncc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C29H20F2N6O2/c30-24-10-8-20(14-25(24)31)17-37-18-32-16-23(28(37)39)27(38)33-12-4-5-19-9-11-26-21(13-19)15-34-29(36-26)35-22-6-2-1-3-7-22/h1-3,6-11,13-16,18H,12,17H2,(H,33,38)(H,34,35,36)
• InChIKey: WYYHEOGSTMOAPL-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	4.04
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 N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide?

The IUPAC name of N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide (CID 44621953) is N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide.

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

The canonical SMILES for N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide is O=C(NCC#Cc1ccc2nc(Nc3ccccc3)ncc2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O.

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

The InChIKey is WYYHEOGSTMOAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2N6O2/c30-24-10-8-20(14-25(24)31)17-37-18-32-16-23(28(37)39)27(38)33-12-4-5-19-9-11-26-21(13-19)15-34-29(36-26)35-22-6-2-1-3-7-22/h1-3,6-11,13-16,18H,12,17H2,(H,33,38)(H,34,35,36).

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

N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 522.52 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 44621953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).