7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-3H-benzimidazole-4-carbonitrile;7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-benzimidazole-4-carboxamide

C54H40N14O3 — CID 157100775

IUPAC7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-3H-benzimidazole-4-carbonitrile;7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-benzimidazole-4-carboxamide
SMILESCc1c(-c2ccc(C#N)c3[nH]c(-c4cnn(C)c4)nc23)cccc1-n1cnc2ccccc2c1=O.Cc1c(-c2ccc(C(N)=O)c3nc(-c4cnn(C)c4)[nH]c23)cccc1-n1cnc2ccccc2c1=O
InChIInChI=1S/C27H21N7O2.C27H19N7O/c1-15-17(7-5-9-22(15)34-14-29-21-8-4-3-6-19(21)27(34)36)18-10-11-20(25(28)35)24-23(18)31-26(32-24)16-12-30-33(2)13-16;1-16-19(7-5-9-23(16)34-15-29-22-8-4-3-6-21(22)27(34)35)20-11-10-17(12-28)24-25(20)32-26(31-24)18-13-30-33(2)14-18/h3-14H,1-2H3,(H2,28,35)(H,31,32);3-11,13-15H,1-2H3,(H,31,32)
InChIKeyAFSVZOTZUNBUMU-UHFFFAOYSA-N
MW933.01 g/mol
LogP8.25
Rot. Bonds7

About 7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-3H-benzimidazole-4-carbonitrile;7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-benzimidazole-4-carboxamide

7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-3H-benzimidazole-4-carbonitrile;7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 157100775) has the molecular formula C54H40N14O3 and a molecular weight of 933.01 g/mol. Its IUPAC name is 7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-3H-benzimidazole-4-carbonitrile;7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-3H-benzimidazole-4-carbonitrile;7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-benzimidazole-4-carboxamide
PubChem CID157100775
Molecular FormulaC54H40N14O3
Molecular Weight933.01 g/mol
Exact Mass932.34
IUPAC Name7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-3H-benzimidazole-4-carbonitrile;7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-benzimidazole-4-carboxamide
SMILESCc1c(-c2ccc(C#N)c3[nH]c(-c4cnn(C)c4)nc23)cccc1-n1cnc2ccccc2c1=O.Cc1c(-c2ccc(C(N)=O)c3nc(-c4cnn(C)c4)[nH]c23)cccc1-n1cnc2ccccc2c1=O
InChIInChI=1S/C27H21N7O2.C27H19N7O/c1-15-17(7-5-9-22(15)34-14-29-21-8-4-3-6-19(21)27(34)36)18-10-11-20(25(28)35)24-23(18)31-26(32-24)16-12-30-33(2)13-16;1-16-19(7-5-9-23(16)34-15-29-22-8-4-3-6-21(22)27(34)35)20-11-10-17(12-28)24-25(20)32-26(31-24)18-13-30-33(2)14-18/h3-14H,1-2H3,(H2,28,35)(H,31,32);3-11,13-15H,1-2H3,(H,31,32)
InChIKeyAFSVZOTZUNBUMU-UHFFFAOYSA-N
XLogP8.25
TPSA229.66 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.01
LogP ≤ 58.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-3H-benzimidazole-4-carbonitrile;7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-benzimidazole-4-carboxamide with MolForge

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Related Compounds

7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(2-methyl-1H-pyrazol-2-ium-4-yl)-1H-benzimidazole-4-carboxamide
CID 163411671
4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-pyrimidin-5-yl-1H-indole-7-carboxamide
CID 86763132
3-N,3-N-dimethyl-5-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-9H-pyrido[3,4-b]indole-3,8-dicarboxamide
CID 70652011
3-N-methyl-5-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-9H-indeno[2,1-c]pyridine-3,8-dicarboxamide
CID 159956886
4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-1H-indole-7-carboxamide
CID 121293860
2-[(E)-1-[2-hydroxyethyl-(methylideneamino)amino]prop-1-en-2-yl]-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indole-7-carboxamide
CID 139501178
methyl 4-cyano-1-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-5H-indeno[1,2-c]pyridine-7-carboxylate
CID 158008597
7-(2-hydroxypropan-2-yl)-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-9-propan-2-ylcarbazole-1-carboxamide
CID 171457679
ethyl 3-[4-[7-carbamoyl-4-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-1H-indol-2-yl]cyclohept-4-en-1-yl]propanoate
CID 123553899
4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 141366090
4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 141366015
4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-8,9-dihydro-7H-benzo[7]annulene-1-carboxamide
CID 167096586

Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-3H-benzimidazole-4-carbonitrile;7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of 7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-3H-benzimidazole-4-carbonitrile;7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-benzimidazole-4-carboxamide (CID 157100775) is 7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-3H-benzimidazole-4-carbonitrile;7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-3H-benzimidazole-4-carbonitrile;7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-3H-benzimidazole-4-carbonitrile;7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-benzimidazole-4-carboxamide is Cc1c(-c2ccc(C#N)c3[nH]c(-c4cnn(C)c4)nc23)cccc1-n1cnc2ccccc2c1=O.Cc1c(-c2ccc(C(N)=O)c3nc(-c4cnn(C)c4)[nH]c23)cccc1-n1cnc2ccccc2c1=O.
What is the InChIKey of 7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-3H-benzimidazole-4-carbonitrile;7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is AFSVZOTZUNBUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7O2.C27H19N7O/c1-15-17(7-5-9-22(15)34-14-29-21-8-4-3-6-19(21)27(34)36)18-10-11-20(25(28)35)24-23(18)31-26(32-24)16-12-30-33(2)13-16;1-16-19(7-5-9-23(16)34-15-29-22-8-4-3-6-21(22)27(34)35)20-11-10-17(12-28)24-25(20)32-26(31-24)18-13-30-33(2)14-18/h3-14H,1-2H3,(H2,28,35)(H,31,32);3-11,13-15H,1-2H3,(H,31,32).
What are the key properties of 7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-3H-benzimidazole-4-carbonitrile;7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-benzimidazole-4-carboxamide?
7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-3H-benzimidazole-4-carbonitrile;7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 933.01 g/mol, XLogP of 8.25, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-3H-benzimidazole-4-carbonitrile;7-[2-methyl-3-(4-oxoquinazolin-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 157100775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).