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

C34H36F2N8O3 — CID 70929022

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[[2-[4-[3-(dimethylamino)propylcarbamoyl]anilino]quinazolin-6-yl]methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccc3nc(Nc4ccc(C(=O)NCCCN(C)C)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C34H36F2N8O3/c1-21-30(33(47)44(43(21)4)20-23-6-12-27(35)28(36)17-23)32(46)38-18-22-7-13-29-25(16-22)19-39-34(41-29)40-26-10-8-24(9-11-26)31(45)37-14-5-15-42(2)3/h6-13,16-17,19H,5,14-15,18,20H2,1-4H3,(H,37,45)(H,38,46)(H,39,40,41)
InChIKeyWTOMTVGPYBSGSW-UHFFFAOYSA-N
MW642.71 g/mol
LogP4.12
Rot. Bonds12

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

1-[(3,4-difluorophenyl)methyl]-N-[[2-[4-[3-(dimethylamino)propylcarbamoyl]anilino]quinazolin-6-yl]methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (PubChem CID 70929022) has the molecular formula C34H36F2N8O3 and a molecular weight of 642.71 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[[2-[4-[3-(dimethylamino)propylcarbamoyl]anilino]quinazolin-6-yl]methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[[2-[4-[3-(dimethylamino)propylcarbamoyl]anilino]quinazolin-6-yl]methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
PubChem CID70929022
Molecular FormulaC34H36F2N8O3
Molecular Weight642.71 g/mol
Exact Mass642.29
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[[2-[4-[3-(dimethylamino)propylcarbamoyl]anilino]quinazolin-6-yl]methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccc3nc(Nc4ccc(C(=O)NCCCN(C)C)cc4)ncc3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
InChIInChI=1S/C34H36F2N8O3/c1-21-30(33(47)44(43(21)4)20-23-6-12-27(35)28(36)17-23)32(46)38-18-22-7-13-29-25(16-22)19-39-34(41-29)40-26-10-8-24(9-11-26)31(45)37-14-5-15-42(2)3/h6-13,16-17,19H,5,14-15,18,20H2,1-4H3,(H,37,45)(H,38,46)(H,39,40,41)
InChIKeyWTOMTVGPYBSGSW-UHFFFAOYSA-N
XLogP4.12
TPSA126.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.71
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 4-[[6-[3-[[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazole-4-carbonyl]amino]prop-1-enyl]quinazolin-2-yl]amino]benzoate
CID 75083611
2-(3,4-difluoroanilino)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide
CID 109253477
1-[(3,4-difluorophenyl)methyl]-N-[3-[2-[3-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]quinazolin-6-yl]prop-2-enyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
CID 67184354
2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-[5-(dimethylamino)pentanoyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
CID 58567496
N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)-3-oxopyrazole-4-carboxamide
CID 67185689
2-(4-acetamidoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide
CID 109253432
N-[3-(dimethylamino)propyl]-6-(4-methylanilino)pyridine-3-carboxamide
CID 109154437
1-[(3,4-difluorophenyl)methyl]-N-[[4-[3-(dimethylamino)propylamino]quinolin-6-yl]methyl]-6-oxopyrimidine-5-carboxamide
CID 67477954
methyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate
CID 58567642
2-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)methyl]quinazoline-7-carboxamide
CID 123920172
4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide
CID 59353251
N-[3-(dimethylamino)propyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 4062520

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[2-[4-[3-(dimethylamino)propylcarbamoyl]anilino]quinazolin-6-yl]methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[[2-[4-[3-(dimethylamino)propylcarbamoyl]anilino]quinazolin-6-yl]methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide (CID 70929022) is 1-[(3,4-difluorophenyl)methyl]-N-[[2-[4-[3-(dimethylamino)propylcarbamoyl]anilino]quinazolin-6-yl]methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[[2-[4-[3-(dimethylamino)propylcarbamoyl]anilino]quinazolin-6-yl]methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[[2-[4-[3-(dimethylamino)propylcarbamoyl]anilino]quinazolin-6-yl]methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is Cc1c(C(=O)NCc2ccc3nc(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-[[2-[4-[3-(dimethylamino)propylcarbamoyl]anilino]quinazolin-6-yl]methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
The InChIKey is WTOMTVGPYBSGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N8O3/c1-21-30(33(47)44(43(21)4)20-23-6-12-27(35)28(36)17-23)32(46)38-18-22-7-13-29-25(16-22)19-39-34(41-29)40-26-10-8-24(9-11-26)31(45)37-14-5-15-42(2)3/h6-13,16-17,19H,5,14-15,18,20H2,1-4H3,(H,37,45)(H,38,46)(H,39,40,41).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[[2-[4-[3-(dimethylamino)propylcarbamoyl]anilino]quinazolin-6-yl]methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[[2-[4-[3-(dimethylamino)propylcarbamoyl]anilino]quinazolin-6-yl]methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide has a molecular weight of 642.71 g/mol, XLogP of 4.12, 12 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-[[2-[4-[3-(dimethylamino)propylcarbamoyl]anilino]quinazolin-6-yl]methyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 70929022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).