2-[[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]benzoic acid

C18H14N6O2 — CID 23647265

IUPAC2-[[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIInChI=1S/C18H14N6O2/c25-17(26)13-3-1-2-4-15(13)22-16-7-8-19-18(23-16)21-12-5-6-14-11(9-12)10-20-24-14/h1-10H,(H,20,24)(H,25,26)(H2,19,21,22,23)
InChIKeyGCBJDOWIQHMCMR-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.54
Rot. Bonds5

About 2-[[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]benzoic acid

2-[[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 23647265) has the molecular formula C18H14N6O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 2-[[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID23647265
Molecular FormulaC18H14N6O2
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC Name2-[[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1
InChIInChI=1S/C18H14N6O2/c25-17(26)13-3-1-2-4-15(13)22-16-7-8-19-18(23-16)21-12-5-6-14-11(9-12)10-20-24-14/h1-10H,(H,20,24)(H,25,26)(H2,19,21,22,23)
InChIKeyGCBJDOWIQHMCMR-UHFFFAOYSA-N
XLogP3.54
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-({7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzoic acid
CID 23646627
3-(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylamino)-benzoic acid
CID 743045
Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzamide
CID 24896610
2-[[2-(3-Carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 4663984
2-({2-[(3-Methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647257
2-((2-((1H-Indazol-6-yl)amino)pyrimidin-4-yl)amino)benzoic acid
CID 23647264
2-{[2-(Quinolin-6-ylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647266
4-[(1-Benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 845965
3-(Pyridin-2-yl-hydrazonomethyl)-1H-indole-7-carboxylic acid
CID 135554797
3-(1-p-Tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-benzoic acid
CID 721046
4-(4-(Pyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-ylamino)benzoic acid
CID 10308706

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]benzoic acid (CID 23647265) is 2-[[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1.
What is the InChIKey of 2-[[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is GCBJDOWIQHMCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2/c25-17(26)13-3-1-2-4-15(13)22-16-7-8-19-18(23-16)21-12-5-6-14-11(9-12)10-20-24-14/h1-10H,(H,20,24)(H,25,26)(H2,19,21,22,23).
What are the key properties of 2-[[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 346.35 g/mol, XLogP of 3.54, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 23647265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).