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

C33H27F2N5O3 — CID 67476341

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(4-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccc(CN(C)c2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc23)cc1
InChIInChI=1S/C33H27F2N5O3/c1-39(19-23-7-11-25(43-2)12-8-23)31-27-17-22(10-14-30(27)37-21-38-31)5-3-15-36-32(41)26-6-4-16-40(33(26)42)20-24-9-13-28(34)29(35)18-24/h4,6-14,16-18,21H,15,19-20H2,1-2H3,(H,36,41)
InChIKeyHIJUHJFRDUEIHL-UHFFFAOYSA-N
MW579.61 g/mol
LogP4.54
Rot. Bonds8

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

1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(4-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (PubChem CID 67476341) has the molecular formula C33H27F2N5O3 and a molecular weight of 579.61 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(4-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(4-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
PubChem CID67476341
Molecular FormulaC33H27F2N5O3
Molecular Weight579.61 g/mol
Exact Mass579.21
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(4-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide
SMILESCOc1ccc(CN(C)c2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc23)cc1
InChIInChI=1S/C33H27F2N5O3/c1-39(19-23-7-11-25(43-2)12-8-23)31-27-17-22(10-14-30(27)37-21-38-31)5-3-15-36-32(41)26-6-4-16-40(33(26)42)20-24-9-13-28(34)29(35)18-24/h4,6-14,16-18,21H,15,19-20H2,1-2H3,(H,36,41)
InChIKeyHIJUHJFRDUEIHL-UHFFFAOYSA-N
XLogP4.54
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.61
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[(4-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(4-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide (CID 67476341) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(4-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(4-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(4-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is COc1ccc(CN(C)c2ncnc3ccc(C#CCNC(=O)c4cccn(Cc5ccc(F)c(F)c5)c4=O)cc23)cc1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(4-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
The InChIKey is HIJUHJFRDUEIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N5O3/c1-39(19-23-7-11-25(43-2)12-8-23)31-27-17-22(10-14-30(27)37-21-38-31)5-3-15-36-32(41)26-6-4-16-40(33(26)42)20-24-9-13-28(34)29(35)18-24/h4,6-14,16-18,21H,15,19-20H2,1-2H3,(H,36,41).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(4-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[(4-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide has a molecular weight of 579.61 g/mol, XLogP of 4.54, 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-[(4-methoxyphenyl)methyl-methylamino]quinazolin-6-yl]prop-2-ynyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 67476341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).