1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide

C36H33F3N8O3 — CID 44622527

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
SMILESCN1CCC(NC(=O)c2ccc(Nc3ncc4cc(/C=C/CNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)ccc4n3)cc2F)CC1
InChIInChI=1S/C36H33F3N8O3/c1-46-13-10-25(11-14-46)43-34(49)27-7-6-26(17-30(27)38)44-36-42-18-24-15-22(5-9-32(24)45-36)3-2-12-41-33(48)28-19-40-21-47(35(28)50)20-23-4-8-29(37)31(39)16-23/h2-9,15-19,21,25H,10-14,20H2,1H3,(H,41,48)(H,43,49)(H,42,44,45)/b3-2+
InChIKeyAQOZMXBOPIXOEJ-NSCUHMNNSA-N
MW682.71 g/mol
LogP4.66
Rot. Bonds10

About 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 44622527) has the molecular formula C36H33F3N8O3 and a molecular weight of 682.71 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
PubChem CID44622527
Molecular FormulaC36H33F3N8O3
Molecular Weight682.71 g/mol
Exact Mass682.26
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
SMILESCN1CCC(NC(=O)c2ccc(Nc3ncc4cc(/C=C/CNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)ccc4n3)cc2F)CC1
InChIInChI=1S/C36H33F3N8O3/c1-46-13-10-25(11-14-46)43-34(49)27-7-6-26(17-30(27)38)44-36-42-18-24-15-22(5-9-32(24)45-36)3-2-12-41-33(48)28-19-40-21-47(35(28)50)20-23-4-8-29(37)31(39)16-23/h2-9,15-19,21,25H,10-14,20H2,1H3,(H,41,48)(H,43,49)(H,42,44,45)/b3-2+
InChIKeyAQOZMXBOPIXOEJ-NSCUHMNNSA-N
XLogP4.66
TPSA134.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.71
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide (CID 44622527) is 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide is CN1CCC(NC(=O)c2ccc(Nc3ncc4cc(/C=C/CNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)ccc4n3)cc2F)CC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is AQOZMXBOPIXOEJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C36H33F3N8O3/c1-46-13-10-25(11-14-46)43-34(49)27-7-6-26(17-30(27)38)44-36-42-18-24-15-22(5-9-32(24)45-36)3-2-12-41-33(48)28-19-40-21-47(35(28)50)20-23-4-8-29(37)31(39)16-23/h2-9,15-19,21,25H,10-14,20H2,1H3,(H,41,48)(H,43,49)(H,42,44,45)/b3-2+.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 682.71 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 44622527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).