N-[[3-(4-aminoquinazolin-6-yl)phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

C28H21F2N5O2 — CID 59362497

IUPACN-[[3-(4-aminoquinazolin-6-yl)phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESNc1ncnc2ccc(-c3cccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)cc12
InChIInChI=1S/C28H21F2N5O2/c29-23-8-6-18(12-24(23)30)15-35-10-2-5-21(28(35)37)27(36)32-14-17-3-1-4-19(11-17)20-7-9-25-22(13-20)26(31)34-16-33-25/h1-13,16H,14-15H2,(H,32,36)(H2,31,33,34)
InChIKeyGFKQTBJRHCXFFF-UHFFFAOYSA-N
MW497.51 g/mol
LogP4.30
Rot. Bonds6

About N-[[3-(4-aminoquinazolin-6-yl)phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide

N-[[3-(4-aminoquinazolin-6-yl)phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362497) has the molecular formula C28H21F2N5O2 and a molecular weight of 497.51 g/mol. Its IUPAC name is N-[[3-(4-aminoquinazolin-6-yl)phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-aminoquinazolin-6-yl)phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
PubChem CID59362497
Molecular FormulaC28H21F2N5O2
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC NameN-[[3-(4-aminoquinazolin-6-yl)phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESNc1ncnc2ccc(-c3cccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)cc12
InChIInChI=1S/C28H21F2N5O2/c29-23-8-6-18(12-24(23)30)15-35-10-2-5-21(28(35)37)27(36)32-14-17-3-1-4-19(11-17)20-7-9-25-22(13-20)26(31)34-16-33-25/h1-13,16H,14-15H2,(H,32,36)(H2,31,33,34)
InChIKeyGFKQTBJRHCXFFF-UHFFFAOYSA-N
XLogP4.30
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-aminoquinazolin-6-yl)phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[[3-(4-aminoquinazolin-6-yl)phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 59362497) is N-[[3-(4-aminoquinazolin-6-yl)phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[[3-(4-aminoquinazolin-6-yl)phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[[3-(4-aminoquinazolin-6-yl)phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is Nc1ncnc2ccc(-c3cccc(CNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)c3)cc12.
What is the InChIKey of N-[[3-(4-aminoquinazolin-6-yl)phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is GFKQTBJRHCXFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F2N5O2/c29-23-8-6-18(12-24(23)30)15-35-10-2-5-21(28(35)37)27(36)32-14-17-3-1-4-19(11-17)20-7-9-25-22(13-20)26(31)34-16-33-25/h1-13,16H,14-15H2,(H,32,36)(H2,31,33,34).
What are the key properties of N-[[3-(4-aminoquinazolin-6-yl)phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide?
N-[[3-(4-aminoquinazolin-6-yl)phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 497.51 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-aminoquinazolin-6-yl)phenyl]methyl]-1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).