4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C40H40F2N6O3 — CID 58567478

IUPAC4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1c(C(=O)CCC#Cc2ccc3nc(Cc4ccc(C(=O)N(C)C5CCN(C)CC5)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C40H40F2N6O3/c1-26-38(40(51)48(47(26)4)25-29-11-15-33(41)34(42)22-29)36(49)8-6-5-7-27-12-16-35-31(21-27)24-43-37(44-35)23-28-9-13-30(14-10-28)39(50)46(3)32-17-19-45(2)20-18-32/h9-16,21-22,24,32H,6,8,17-20,23,25H2,1-4H3
InChIKeyQAIBIDURCVFHIZ-UHFFFAOYSA-N
MW690.80 g/mol
LogP5.54
Rot. Bonds9

About 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 58567478) has the molecular formula C40H40F2N6O3 and a molecular weight of 690.80 g/mol. Its IUPAC name is 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID58567478
Molecular FormulaC40H40F2N6O3
Molecular Weight690.80 g/mol
Exact Mass690.31
IUPAC Name4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1c(C(=O)CCC#Cc2ccc3nc(Cc4ccc(C(=O)N(C)C5CCN(C)CC5)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C40H40F2N6O3/c1-26-38(40(51)48(47(26)4)25-29-11-15-33(41)34(42)22-29)36(49)8-6-5-7-27-12-16-35-31(21-27)24-43-37(44-35)23-28-9-13-30(14-10-28)39(50)46(3)32-17-19-45(2)20-18-32/h9-16,21-22,24,32H,6,8,17-20,23,25H2,1-4H3
InChIKeyQAIBIDURCVFHIZ-UHFFFAOYSA-N
XLogP5.54
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.80
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(1-methylpiperidin-4-ylamino)quinazolin-6-yl)benzamide
CID 16086077
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(2-(piperidin-1-yl)ethylamino)quinazolin-6-yl)benzamide
CID 16086076
3-(2-aminoquinazolin-6-yl)-1-(3-fluoro-4-methylphenyl)-4-methylpyridin-2(1H)-one
CID 24879311
1-(4-acetylphenyl)-3-(2-aminoquinazolin-6-yl)-4-methylpyridin-2(1H)-one
CID 24879366
4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 56663021
4-cyclopropyl-3-[2-[(1-methylpiperidin-4-yl)amino]quinazolin-7-yl]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 156038236
4-[[[2-(dimethylamino)-6-methylquinazolin-4-yl]amino]methyl]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide
CID 56954141
N-[4-[[[2-(dimethylamino)-6-[6-(dimethylamino)-3-pyridinyl]quinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 25024336
US10030016, Example 6.1
CID 67086487
1-[(3,4-difluorophenyl)methyl]-N-[3-[4-[methyl(2-phenylethyl)amino]quinazolin-6-yl]prop-2-ynyl]-6-oxopyrimidine-5-carboxamide
CID 67476291
N-[3-[4-[benzyl(methyl)amino]quinazolin-6-yl]prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
CID 67476295
1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-[4-(2-pyridin-2-ylethylamino)quinazolin-6-yl]prop-2-ynyl]pyrimidine-5-carboxamide
CID 67476296

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 58567478) is 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is Cc1c(C(=O)CCC#Cc2ccc3nc(Cc4ccc(C(=O)N(C)C5CCN(C)CC5)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C.
What is the InChIKey of 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is QAIBIDURCVFHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F2N6O3/c1-26-38(40(51)48(47(26)4)25-29-11-15-33(41)34(42)22-29)36(49)8-6-5-7-27-12-16-35-31(21-27)24-43-37(44-35)23-28-9-13-30(14-10-28)39(50)46(3)32-17-19-45(2)20-18-32/h9-16,21-22,24,32H,6,8,17-20,23,25H2,1-4H3.
What are the key properties of 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 690.80 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 58567478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).