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

C25H23F3N6O6 — CID 53476770

IUPAC3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Nc2nccc(Nc3cc(C)nn3-c3cccc(C(=O)O)c3)n2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N6O4.C2HF3O2/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;3-2(4,5)1(6)7/h4-13H,1-3H3,(H,30,31)(H2,24,25,26,27);(H,6,7)
InChIKeyGYNCRJXHYLTDGT-UHFFFAOYSA-N
MW560.49 g/mol
LogP4.81
Rot. Bonds8

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

3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 53476770) has the molecular formula C25H23F3N6O6 and a molecular weight of 560.49 g/mol. Its IUPAC name is 3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID53476770
Molecular FormulaC25H23F3N6O6
Molecular Weight560.49 g/mol
Exact Mass560.16
IUPAC Name3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Nc2nccc(Nc3cc(C)nn3-c3cccc(C(=O)O)c3)n2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N6O4.C2HF3O2/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;3-2(4,5)1(6)7/h4-13H,1-3H3,(H,30,31)(H2,24,25,26,27);(H,6,7)
InChIKeyGYNCRJXHYLTDGT-UHFFFAOYSA-N
XLogP4.81
TPSA160.72 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.49
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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
4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]benzoic acid
CID 91895700
methyl 3-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)benzoate
CID 44411402
US10266549, Example 138*
CID 118905951
2-[[2-(3-Hydroxy-4-methoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 49830526
N-(3,4-dimethoxyphenyl)-1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134800689
4-[[7-(3,4-Dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid
CID 163264033
Methyl 4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-fluorobenzoate
CID 163265019
Methyl 3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
CID 167400639
4-[[7-(3,4-Dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-fluorobenzoic acid
CID 167400831

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;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 53476770) is 3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is COc1ccc(Nc2nccc(Nc3cc(C)nn3-c3cccc(C(=O)O)c3)n2)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GYNCRJXHYLTDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4.C2HF3O2/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;3-2(4,5)1(6)7/h4-13H,1-3H3,(H,30,31)(H2,24,25,26,27);(H,6,7).
What are the key properties of 3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?
3-[5-[[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylpyrazol-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 560.49 g/mol, XLogP of 4.81, 8 rotatable bonds, 4 hydrogen bond donors, and 10 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53476770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).