N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-quinazolin-2-ylpyrazole-3-carboxamide;ethyl 5-methyl-1-quinazolin-2-ylpyrazole-3-carboxylate

C38H34N10O5 — CID 160805759

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-quinazolin-2-ylpyrazole-3-carboxamide;ethyl 5-methyl-1-quinazolin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2ncc3ccccc3n2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)nn1-c1ncc2ccccc2n1
InChIInChI=1S/C23H20N6O3.C15H14N4O2/c1-14-11-19(28-29(14)23-25-13-16-9-5-6-10-17(16)27-23)22(32)26-18(20(30)21(24)31)12-15-7-3-2-4-8-15;1-3-21-14(20)13-8-10(2)19(18-13)15-16-9-11-6-4-5-7-12(11)17-15/h2-11,13,18H,12H2,1H3,(H2,24,31)(H,26,32);4-9H,3H2,1-2H3
InChIKeySDQXSAZDMMQZGU-UHFFFAOYSA-N
MW710.76 g/mol
LogP3.82
Rot. Bonds10

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-quinazolin-2-ylpyrazole-3-carboxamide;ethyl 5-methyl-1-quinazolin-2-ylpyrazole-3-carboxylate

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-quinazolin-2-ylpyrazole-3-carboxamide;ethyl 5-methyl-1-quinazolin-2-ylpyrazole-3-carboxylate (PubChem CID 160805759) has the molecular formula C38H34N10O5 and a molecular weight of 710.76 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-quinazolin-2-ylpyrazole-3-carboxamide;ethyl 5-methyl-1-quinazolin-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-quinazolin-2-ylpyrazole-3-carboxamide;ethyl 5-methyl-1-quinazolin-2-ylpyrazole-3-carboxylate
PubChem CID160805759
Molecular FormulaC38H34N10O5
Molecular Weight710.76 g/mol
Exact Mass710.27
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-quinazolin-2-ylpyrazole-3-carboxamide;ethyl 5-methyl-1-quinazolin-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2ncc3ccccc3n2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)nn1-c1ncc2ccccc2n1
InChIInChI=1S/C23H20N6O3.C15H14N4O2/c1-14-11-19(28-29(14)23-25-13-16-9-5-6-10-17(16)27-23)22(32)26-18(20(30)21(24)31)12-15-7-3-2-4-8-15;1-3-21-14(20)13-8-10(2)19(18-13)15-16-9-11-6-4-5-7-12(11)17-15/h2-11,13,18H,12H2,1H3,(H2,24,31)(H,26,32);4-9H,3H2,1-2H3
InChIKeySDQXSAZDMMQZGU-UHFFFAOYSA-N
XLogP3.82
TPSA202.76 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.76
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

US11186582, Example 8
CID 118472617
methyl 6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylate
CID 126643279
methyl 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate
CID 135149149
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 167550736
4-[4-[(2S)-3-(4-fluorophenyl)morpholin-2-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 175266827
4-[4-[3-(4-fluorophenyl)morpholin-2-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 175266828
US20240245673, Example 322
CID 171792389
Ethyl 1-phenylpyrazolo[1,5-c]quinazoline-2-carboxylate
CID 168352006
Ethyl 1-pyridin-2-yl-5-[3-(quinoline-2-carbonylamino)phenyl]pyrazole-3-carboxylate
CID 24720077
Ditert-butyl 5-[[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]indazole-1,3-dicarboxylate
CID 57685750
ditert-butyl 5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]indazole-1,3-dicarboxylate
CID 58946475
ethyl 8-anilino-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylate;ethyl 8-anilino-2-[3-(methylamino)propyl]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxylate
CID 90823419

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-quinazolin-2-ylpyrazole-3-carboxamide;ethyl 5-methyl-1-quinazolin-2-ylpyrazole-3-carboxylate?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-quinazolin-2-ylpyrazole-3-carboxamide;ethyl 5-methyl-1-quinazolin-2-ylpyrazole-3-carboxylate (CID 160805759) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-quinazolin-2-ylpyrazole-3-carboxamide;ethyl 5-methyl-1-quinazolin-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-quinazolin-2-ylpyrazole-3-carboxamide;ethyl 5-methyl-1-quinazolin-2-ylpyrazole-3-carboxylate?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-quinazolin-2-ylpyrazole-3-carboxamide;ethyl 5-methyl-1-quinazolin-2-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(-c2ncc3ccccc3n2)n1.Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)nn1-c1ncc2ccccc2n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-quinazolin-2-ylpyrazole-3-carboxamide;ethyl 5-methyl-1-quinazolin-2-ylpyrazole-3-carboxylate?
The InChIKey is SDQXSAZDMMQZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3.C15H14N4O2/c1-14-11-19(28-29(14)23-25-13-16-9-5-6-10-17(16)27-23)22(32)26-18(20(30)21(24)31)12-15-7-3-2-4-8-15;1-3-21-14(20)13-8-10(2)19(18-13)15-16-9-11-6-4-5-7-12(11)17-15/h2-11,13,18H,12H2,1H3,(H2,24,31)(H,26,32);4-9H,3H2,1-2H3.
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-quinazolin-2-ylpyrazole-3-carboxamide;ethyl 5-methyl-1-quinazolin-2-ylpyrazole-3-carboxylate?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-quinazolin-2-ylpyrazole-3-carboxamide;ethyl 5-methyl-1-quinazolin-2-ylpyrazole-3-carboxylate has a molecular weight of 710.76 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-1-quinazolin-2-ylpyrazole-3-carboxamide;ethyl 5-methyl-1-quinazolin-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 160805759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).