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

C30H24F2N6O2 — CID 44622152

IUPACN-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC#Cc2ccc3nc(Nc4ccccc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C30H24F2N6O2/c1-19-27(29(40)38(37(19)2)18-21-10-12-24(31)25(32)16-21)28(39)33-14-6-7-20-11-13-26-22(15-20)17-34-30(36-26)35-23-8-4-3-5-9-23/h3-5,8-13,15-17H,14,18H2,1-2H3,(H,33,39)(H,34,35,36)
InChIKeyANPQUEDIWVCERS-UHFFFAOYSA-N
MW538.56 g/mol
LogP4.29
Rot. Bonds6

About N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide

N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (PubChem CID 44622152) has the molecular formula C30H24F2N6O2 and a molecular weight of 538.56 g/mol. Its IUPAC name is N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
PubChem CID44622152
Molecular FormulaC30H24F2N6O2
Molecular Weight538.56 g/mol
Exact Mass538.19
IUPAC NameN-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC#Cc2ccc3nc(Nc4ccccc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C30H24F2N6O2/c1-19-27(29(40)38(37(19)2)18-21-10-12-24(31)25(32)16-21)28(39)33-14-6-7-20-11-13-26-22(15-20)17-34-30(36-26)35-23-8-4-3-5-9-23/h3-5,8-13,15-17H,14,18H2,1-2H3,(H,33,39)(H,34,35,36)
InChIKeyANPQUEDIWVCERS-UHFFFAOYSA-N
XLogP4.29
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The IUPAC name of N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (CID 44622152) is N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The canonical SMILES for N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is Cc1c(C(=O)NCC#Cc2ccc3nc(Nc4ccccc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C.
What is the InChIKey of N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The InChIKey is ANPQUEDIWVCERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N6O2/c1-19-27(29(40)38(37(19)2)18-21-10-12-24(31)25(32)16-21)28(39)33-14-6-7-20-11-13-26-22(15-20)17-34-30(36-26)35-23-8-4-3-5-9-23/h3-5,8-13,15-17H,14,18H2,1-2H3,(H,33,39)(H,34,35,36).
What are the key properties of N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide has a molecular weight of 538.56 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 44622152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).