4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid

C21H17N3O2 — CID 129051992

IUPAC4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid
SMILESCc1nc(-c2ccccc2)nc2c1cc(C)n2-c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H17N3O2/c1-13-12-18-14(2)22-19(15-6-4-3-5-7-15)23-20(18)24(13)17-10-8-16(9-11-17)21(25)26/h3-12H,1-2H3,(H,25,26)
InChIKeyNVAGQBBBCZUYMK-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.40
Rot. Bonds3

About 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid

4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid (PubChem CID 129051992) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid.

Molecular Properties

Compound Name4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid
PubChem CID129051992
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid
SMILESCc1nc(-c2ccccc2)nc2c1cc(C)n2-c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H17N3O2/c1-13-12-18-14(2)22-19(15-6-4-3-5-7-15)23-20(18)24(13)17-10-8-16(9-11-17)21(25)26/h3-12H,1-2H3,(H,25,26)
InChIKeyNVAGQBBBCZUYMK-UHFFFAOYSA-N
XLogP4.40
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-({7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzoic acid
CID 23646627
4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid
CID 618348
2-Methyl-1-phenyl-1H-benzimidazole-5-carboxylic acid
CID 619926
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
4-(2-Amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid
CID 705209
Stk008107
CID 694929
4-[(1-Benzyl-1H-benzoimidazol-2-ylmethyl)-amino]-benzoic acid
CID 1097871
1-(3,5-Dimethylphenyl)-2-methyl-1H-benzimidazole-5-carboxylic acid
CID 5048736
1h-Pyrrolo[2,3-b]pyridine-6-carboxylic acid,3-cyclohexyl-1-methyl-2-phenyl-
CID 514293
1-Cyclohexyl-2-methyl-1H-benzoimidazole-5-carboxylic acid
CID 744874
4-((5-Allyl-6-methyl-2-phenylpyrimidin-4-yl)amino)benzoic acid
CID 826384
4-[(2-Chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid
CID 16746121

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid?
The IUPAC name of 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid (CID 129051992) is 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid.
What is the SMILES notation for 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid?
The canonical SMILES for 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid is Cc1nc(-c2ccccc2)nc2c1cc(C)n2-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid?
The InChIKey is NVAGQBBBCZUYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-13-12-18-14(2)22-19(15-6-4-3-5-7-15)23-20(18)24(13)17-10-8-16(9-11-17)21(25)26/h3-12H,1-2H3,(H,25,26).
What are the key properties of 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid?
4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid has a molecular weight of 343.39 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethyl-2-phenylpyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid is sourced from PubChem (CID 129051992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).