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

C26H21F2N5O2 — CID 67476164

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
SMILESCNc1ncnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c(C)c12
InChIInChI=1S/C26H21F2N5O2/c1-16-18(8-10-22-23(16)24(29-2)32-15-31-22)5-3-11-30-25(34)19-6-4-12-33(26(19)35)14-17-7-9-20(27)21(28)13-17/h4,6-10,12-13,15H,11,14H2,1-2H3,(H,30,34)(H,29,31,32)
InChIKeyOAWMBDDFSQFBGT-UHFFFAOYSA-N
MW473.48 g/mol
LogP3.25
Rot. Bonds5

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

1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (PubChem CID 67476164) has the molecular formula C26H21F2N5O2 and a molecular weight of 473.48 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
PubChem CID67476164
Molecular FormulaC26H21F2N5O2
Molecular Weight473.48 g/mol
Exact Mass473.17
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
SMILESCNc1ncnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c(C)c12
InChIInChI=1S/C26H21F2N5O2/c1-16-18(8-10-22-23(16)24(29-2)32-15-31-22)5-3-11-30-25(34)19-6-4-12-33(26(19)35)14-17-7-9-20(27)21(28)13-17/h4,6-10,12-13,15H,11,14H2,1-2H3,(H,30,34)(H,29,31,32)
InChIKeyOAWMBDDFSQFBGT-UHFFFAOYSA-N
XLogP3.25
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (CID 67476164) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is CNc1ncnc2ccc(C#CCNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)c(C)c12.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The InChIKey is OAWMBDDFSQFBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O2/c1-16-18(8-10-22-23(16)24(29-2)32-15-31-22)5-3-11-30-25(34)19-6-4-12-33(26(19)35)14-17-7-9-20(27)21(28)13-17/h4,6-10,12-13,15H,11,14H2,1-2H3,(H,30,34)(H,29,31,32).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide has a molecular weight of 473.48 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[3-[5-methyl-4-(methylamino)quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 67476164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).