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

C35H33F3N8O2 — CID 123671838

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
SMILESCN1CCC(Nc2ccc(Nc3ncc4cc(C=CCNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)ccc4n3)cc2F)CC1
InChIInChI=1S/C35H33F3N8O2/c1-45-13-10-25(11-14-45)42-32-9-6-26(17-30(32)38)43-35-41-18-24-15-22(5-8-31(24)44-35)3-2-12-40-33(47)27-19-39-21-46(34(27)48)20-23-4-7-28(36)29(37)16-23/h2-9,15-19,21,25,42H,10-14,20H2,1H3,(H,40,47)(H,41,43,44)
InChIKeyJFGMPAXMCWXKKE-UHFFFAOYSA-N
MW654.70 g/mol
LogP5.34
Rot. Bonds10

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

1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide (PubChem CID 123671838) has the molecular formula C35H33F3N8O2 and a molecular weight of 654.70 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
PubChem CID123671838
Molecular FormulaC35H33F3N8O2
Molecular Weight654.70 g/mol
Exact Mass654.27
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide
SMILESCN1CCC(Nc2ccc(Nc3ncc4cc(C=CCNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)ccc4n3)cc2F)CC1
InChIInChI=1S/C35H33F3N8O2/c1-45-13-10-25(11-14-45)42-32-9-6-26(17-30(32)38)43-35-41-18-24-15-22(5-8-31(24)44-35)3-2-12-40-33(47)27-19-39-21-46(34(27)48)20-23-4-7-28(36)29(37)16-23/h2-9,15-19,21,25,42H,10-14,20H2,1H3,(H,40,47)(H,41,43,44)
InChIKeyJFGMPAXMCWXKKE-UHFFFAOYSA-N
XLogP5.34
TPSA117.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.70
LogP ≤ 55.34
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-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide (CID 123671838) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide is CN1CCC(Nc2ccc(Nc3ncc4cc(C=CCNC(=O)c5cncn(Cc6ccc(F)c(F)c6)c5=O)ccc4n3)cc2F)CC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
The InChIKey is JFGMPAXMCWXKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N8O2/c1-45-13-10-25(11-14-45)42-32-9-6-26(17-30(32)38)43-35-41-18-24-15-22(5-8-31(24)44-35)3-2-12-40-33(47)27-19-39-21-46(34(27)48)20-23-4-7-28(36)29(37)16-23/h2-9,15-19,21,25,42H,10-14,20H2,1H3,(H,40,47)(H,41,43,44).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide has a molecular weight of 654.70 g/mol, XLogP of 5.34, 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-[3-[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-enyl]-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 123671838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).