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

C36H36F2N8O3 — CID 57461097

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[3-(dimethylamino)propylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC#Cc2ccc3nc(Nc4ccc(C(=O)NCCCN(C)C)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C36H36F2N8O3/c1-23-32(35(49)46(45(23)4)22-25-8-14-29(37)30(38)20-25)34(48)40-16-5-7-24-9-15-31-27(19-24)21-41-36(43-31)42-28-12-10-26(11-13-28)33(47)39-17-6-18-44(2)3/h8-15,19-21H,6,16-18,22H2,1-4H3,(H,39,47)(H,40,48)(H,41,42,43)
InChIKeyKPBNLZXSCBGYEC-UHFFFAOYSA-N
MW666.73 g/mol
LogP3.97
Rot. Bonds11

About 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[3-(dimethylamino)propylcarbamoyl]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)propylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (PubChem CID 57461097) has the molecular formula C36H36F2N8O3 and a molecular weight of 666.73 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[3-(dimethylamino)propylcarbamoyl]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)propylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
PubChem CID57461097
Molecular FormulaC36H36F2N8O3
Molecular Weight666.73 g/mol
Exact Mass666.29
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[3-(dimethylamino)propylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC#Cc2ccc3nc(Nc4ccc(C(=O)NCCCN(C)C)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C36H36F2N8O3/c1-23-32(35(49)46(45(23)4)22-25-8-14-29(37)30(38)20-25)34(48)40-16-5-7-24-9-15-31-27(19-24)21-41-36(43-31)42-28-12-10-26(11-13-28)33(47)39-17-6-18-44(2)3/h8-15,19-21H,6,16-18,22H2,1-4H3,(H,39,47)(H,40,48)(H,41,42,43)
InChIKeyKPBNLZXSCBGYEC-UHFFFAOYSA-N
XLogP3.97
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.73
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)propylcarbamoyl]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)propylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (CID 57461097) is 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[3-(dimethylamino)propylcarbamoyl]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)propylcarbamoyl]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)propylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is Cc1c(C(=O)NCC#Cc2ccc3nc(Nc4ccc(C(=O)NCCCN(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)propylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The InChIKey is KPBNLZXSCBGYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N8O3/c1-23-32(35(49)46(45(23)4)22-25-8-14-29(37)30(38)20-25)34(48)40-16-5-7-24-9-15-31-27(19-24)21-41-36(43-31)42-28-12-10-26(11-13-28)33(47)39-17-6-18-44(2)3/h8-15,19-21H,6,16-18,22H2,1-4H3,(H,39,47)(H,40,48)(H,41,42,43).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[4-[3-(dimethylamino)propylcarbamoyl]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)propylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide has a molecular weight of 666.73 g/mol, XLogP of 3.97, 11 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-[4-[3-(dimethylamino)propylcarbamoyl]anilino]quinazolin-6-yl]prop-2-ynyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 57461097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).