1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[3-(dimethylamino)propyl-methylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide

C37H38F2N8O3 — CID 57461099

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[3-(dimethylamino)propyl-methylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC#Cc2ccc3nc(Nc4ccc(C(=O)N(C)CCCN(C)C)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C37H38F2N8O3/c1-24-33(36(50)47(46(24)5)23-26-9-15-30(38)31(39)21-26)34(48)40-17-6-8-25-10-16-32-28(20-25)22-41-37(43-32)42-29-13-11-27(12-14-29)35(49)45(4)19-7-18-44(2)3/h9-16,20-22H,7,17-19,23H2,1-5H3,(H,40,48)(H,41,42,43)
InChIKeyIJPXPQNRFPJIPA-UHFFFAOYSA-N
MW680.76 g/mol
LogP4.31
Rot. Bonds11

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[3-(dimethylamino)propyl-methylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[3-(dimethylamino)propyl-methylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (PubChem CID 57461099) has the molecular formula C37H38F2N8O3 and a molecular weight of 680.76 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[3-(dimethylamino)propyl-methylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[3-(dimethylamino)propyl-methylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
PubChem CID57461099
Molecular FormulaC37H38F2N8O3
Molecular Weight680.76 g/mol
Exact Mass680.30
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[3-(dimethylamino)propyl-methylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC#Cc2ccc3nc(Nc4ccc(C(=O)N(C)CCCN(C)C)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C37H38F2N8O3/c1-24-33(36(50)47(46(24)5)23-26-9-15-30(38)31(39)21-26)34(48)40-17-6-8-25-10-16-32-28(20-25)22-41-37(43-32)42-29-13-11-27(12-14-29)35(49)45(4)19-7-18-44(2)3/h9-16,20-22H,7,17-19,23H2,1-5H3,(H,40,48)(H,41,42,43)
InChIKeyIJPXPQNRFPJIPA-UHFFFAOYSA-N
XLogP4.31
TPSA117.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.76
LogP ≤ 54.31
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 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[3-(dimethylamino)propyl-methylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[3-(dimethylamino)propyl-methylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (CID 57461099) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[3-(dimethylamino)propyl-methylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[3-(dimethylamino)propyl-methylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[3-(dimethylamino)propyl-methylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is Cc1c(C(=O)NCC#Cc2ccc3nc(Nc4ccc(C(=O)N(C)CCCN(C)C)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[3-(dimethylamino)propyl-methylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The InChIKey is IJPXPQNRFPJIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F2N8O3/c1-24-33(36(50)47(46(24)5)23-26-9-15-30(38)31(39)21-26)34(48)40-17-6-8-25-10-16-32-28(20-25)22-41-37(43-32)42-29-13-11-27(12-14-29)35(49)45(4)19-7-18-44(2)3/h9-16,20-22H,7,17-19,23H2,1-5H3,(H,40,48)(H,41,42,43).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[3-(dimethylamino)propyl-methylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[3-(dimethylamino)propyl-methylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide has a molecular weight of 680.76 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 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-[4-[3-(dimethylamino)propyl-methylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 57461099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).