4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-3-oxopyrazine-2-carboxamide

C36H34F2N8O2 — CID 67183796

IUPAC4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-3-oxopyrazine-2-carboxamide
SMILESCN1CCC(N(C)c2ccc(Nc3ncc4cc(C#CCNC(=O)c5nccn(Cc6ccc(F)c(F)c6)c5=O)ccc4n3)cc2)CC1
InChIInChI=1S/C36H34F2N8O2/c1-44-17-13-29(14-18-44)45(2)28-9-7-27(8-10-28)42-36-41-22-26-20-24(6-12-32(26)43-36)4-3-15-40-34(47)33-35(48)46(19-16-39-33)23-25-5-11-30(37)31(38)21-25/h5-12,16,19-22,29H,13-15,17-18,23H2,1-2H3,(H,40,47)(H,41,42,43)
InChIKeyOLOBEVVCYKGIEH-UHFFFAOYSA-N
MW648.72 g/mol
LogP4.57
Rot. Bonds8

About 4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-3-oxopyrazine-2-carboxamide

4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-3-oxopyrazine-2-carboxamide (PubChem CID 67183796) has the molecular formula C36H34F2N8O2 and a molecular weight of 648.72 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-3-oxopyrazine-2-carboxamide.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-3-oxopyrazine-2-carboxamide
PubChem CID67183796
Molecular FormulaC36H34F2N8O2
Molecular Weight648.72 g/mol
Exact Mass648.28
IUPAC Name4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-3-oxopyrazine-2-carboxamide
SMILESCN1CCC(N(C)c2ccc(Nc3ncc4cc(C#CCNC(=O)c5nccn(Cc6ccc(F)c(F)c6)c5=O)ccc4n3)cc2)CC1
InChIInChI=1S/C36H34F2N8O2/c1-44-17-13-29(14-18-44)45(2)28-9-7-27(8-10-28)42-36-41-22-26-20-24(6-12-32(26)43-36)4-3-15-40-34(47)33-35(48)46(19-16-39-33)23-25-5-11-30(37)31(38)21-25/h5-12,16,19-22,29H,13-15,17-18,23H2,1-2H3,(H,40,47)(H,41,42,43)
InChIKeyOLOBEVVCYKGIEH-UHFFFAOYSA-N
XLogP4.57
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.72
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-3-oxopyrazine-2-carboxamide?
The IUPAC name of 4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-3-oxopyrazine-2-carboxamide (CID 67183796) is 4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-3-oxopyrazine-2-carboxamide.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-3-oxopyrazine-2-carboxamide?
The canonical SMILES for 4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-3-oxopyrazine-2-carboxamide is CN1CCC(N(C)c2ccc(Nc3ncc4cc(C#CCNC(=O)c5nccn(Cc6ccc(F)c(F)c6)c5=O)ccc4n3)cc2)CC1.
What is the InChIKey of 4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-3-oxopyrazine-2-carboxamide?
The InChIKey is OLOBEVVCYKGIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2N8O2/c1-44-17-13-29(14-18-44)45(2)28-9-7-27(8-10-28)42-36-41-22-26-20-24(6-12-32(26)43-36)4-3-15-40-34(47)33-35(48)46(19-16-39-33)23-25-5-11-30(37)31(38)21-25/h5-12,16,19-22,29H,13-15,17-18,23H2,1-2H3,(H,40,47)(H,41,42,43).
What are the key properties of 4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-3-oxopyrazine-2-carboxamide?
4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-3-oxopyrazine-2-carboxamide has a molecular weight of 648.72 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[methyl-(1-methylpiperidin-4-yl)amino]anilino]quinazolin-6-yl]prop-2-ynyl]-3-oxopyrazine-2-carboxamide is sourced from PubChem (CID 67183796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).