3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid

C23H22N6O4 — CID 53476771

IUPAC3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid
SMILESCOc1ccc(Nc2nccc(Nc3cc(C)nn3-c3cccc(C(=O)O)c3)n2)cc1OC
InChIInChI=1S/C23H22N6O4/c1-14-11-21(29(28-14)17-6-4-5-15(12-17)22(30)31)26-20-9-10-24-23(27-20)25-16-7-8-18(32-2)19(13-16)33-3/h4-13H,1-3H3,(H,30,31)(H2,24,25,26,27)
InChIKeyVKYBQCJUSYXPEA-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.17
Rot. Bonds8

About 3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid

3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid (PubChem CID 53476771) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid
PubChem CID53476771
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid
SMILESCOc1ccc(Nc2nccc(Nc3cc(C)nn3-c3cccc(C(=O)O)c3)n2)cc1OC
InChIInChI=1S/C23H22N6O4/c1-14-11-21(29(28-14)17-6-4-5-15(12-17)22(30)31)26-20-9-10-24-23(27-20)25-16-7-8-18(32-2)19(13-16)33-3/h4-13H,1-3H3,(H,30,31)(H2,24,25,26,27)
InChIKeyVKYBQCJUSYXPEA-UHFFFAOYSA-N
XLogP4.17
TPSA123.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid with MolForge

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Related Compounds

6-cyclopropyl-N-(3,4-dimethoxyphenyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 9357704
4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 9604961
3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid
CID 11362151
3-[[3-[8-(3,4-Dimethoxyanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]benzoic acid
CID 44189082
4-[(3-Methoxy-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl)amino]benzoic acid
CID 44448341
(23) 1H-1,2,4-triazol-3-yl-anilines 3,4-di-MeO(C6H4) 4-Pyridine
CID 57339854
4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]benzoic acid
CID 91895700
Ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 6918789
Methyl 3-[[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate
CID 44525958
6-phenyl-1-propan-2-yl-N-(3,4,5-trimethoxyphenyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 2542833
3-[5-(3,4,5-Trimethoxyanilino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
CID 24993895
2-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzoic acid
CID 44410977

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid (CID 53476771) is 3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid is COc1ccc(Nc2nccc(Nc3cc(C)nn3-c3cccc(C(=O)O)c3)n2)cc1OC.
What is the InChIKey of 3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid?
The InChIKey is VKYBQCJUSYXPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-14-11-21(29(28-14)17-6-4-5-15(12-17)22(30)31)26-20-9-10-24-23(27-20)25-16-7-8-18(32-2)19(13-16)33-3/h4-13H,1-3H3,(H,30,31)(H2,24,25,26,27).
What are the key properties of 3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid?
3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid has a molecular weight of 446.47 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 53476771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).