6-chloro-4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-enyl]-3-oxopyrazine-2-carboxamide

C32H28ClF2N7O2 — CID 90744430

IUPAC6-chloro-4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-enyl]-3-oxopyrazine-2-carboxamide
SMILESCN(C)Cc1cccc(Nc2ncc3cc(C=CCNC(=O)c4nc(Cl)cn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)c1
InChIInChI=1S/C32H28ClF2N7O2/c1-41(2)17-21-5-3-7-24(14-21)38-32-37-16-23-13-20(9-11-27(23)39-32)6-4-12-36-30(43)29-31(44)42(19-28(33)40-29)18-22-8-10-25(34)26(35)15-22/h3-11,13-16,19H,12,17-18H2,1-2H3,(H,36,43)(H,37,38,39)
InChIKeyDQWPARBFTBBEEO-UHFFFAOYSA-N
MW616.07 g/mol
LogP5.41
Rot. Bonds10

About 6-chloro-4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-enyl]-3-oxopyrazine-2-carboxamide

6-chloro-4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-enyl]-3-oxopyrazine-2-carboxamide (PubChem CID 90744430) has the molecular formula C32H28ClF2N7O2 and a molecular weight of 616.07 g/mol. Its IUPAC name is 6-chloro-4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-enyl]-3-oxopyrazine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-enyl]-3-oxopyrazine-2-carboxamide
PubChem CID90744430
Molecular FormulaC32H28ClF2N7O2
Molecular Weight616.07 g/mol
Exact Mass615.20
IUPAC Name6-chloro-4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-enyl]-3-oxopyrazine-2-carboxamide
SMILESCN(C)Cc1cccc(Nc2ncc3cc(C=CCNC(=O)c4nc(Cl)cn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)c1
InChIInChI=1S/C32H28ClF2N7O2/c1-41(2)17-21-5-3-7-24(14-21)38-32-37-16-23-13-20(9-11-27(23)39-32)6-4-12-36-30(43)29-31(44)42(19-28(33)40-29)18-22-8-10-25(34)26(35)15-22/h3-11,13-16,19H,12,17-18H2,1-2H3,(H,36,43)(H,37,38,39)
InChIKeyDQWPARBFTBBEEO-UHFFFAOYSA-N
XLogP5.41
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.07
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-enyl]-3-oxopyrazine-2-carboxamide?
The IUPAC name of 6-chloro-4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-enyl]-3-oxopyrazine-2-carboxamide (CID 90744430) is 6-chloro-4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-enyl]-3-oxopyrazine-2-carboxamide.
What is the SMILES notation for 6-chloro-4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-enyl]-3-oxopyrazine-2-carboxamide?
The canonical SMILES for 6-chloro-4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-enyl]-3-oxopyrazine-2-carboxamide is CN(C)Cc1cccc(Nc2ncc3cc(C=CCNC(=O)c4nc(Cl)cn(Cc5ccc(F)c(F)c5)c4=O)ccc3n2)c1.
What is the InChIKey of 6-chloro-4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-enyl]-3-oxopyrazine-2-carboxamide?
The InChIKey is DQWPARBFTBBEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF2N7O2/c1-41(2)17-21-5-3-7-24(14-21)38-32-37-16-23-13-20(9-11-27(23)39-32)6-4-12-36-30(43)29-31(44)42(19-28(33)40-29)18-22-8-10-25(34)26(35)15-22/h3-11,13-16,19H,12,17-18H2,1-2H3,(H,36,43)(H,37,38,39).
What are the key properties of 6-chloro-4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-enyl]-3-oxopyrazine-2-carboxamide?
6-chloro-4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-enyl]-3-oxopyrazine-2-carboxamide has a molecular weight of 616.07 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-enyl]-3-oxopyrazine-2-carboxamide is sourced from PubChem (CID 90744430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).