4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzoic acid

C17H12N6O2 — CID 10308706

IUPAC4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIInChI=1S/C17H12N6O2/c24-16(25)11-3-5-12(6-4-11)21-17-18-9-7-14(22-17)13-10-20-23-15(13)2-1-8-19-23/h1-10H,(H,24,25)(H,18,21,22)
InChIKeyVSZVMUGJWVQEOS-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.63
Rot. Bonds4

About 4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzoic acid

4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzoic acid (PubChem CID 10308706) has the molecular formula C17H12N6O2 and a molecular weight of 332.32 g/mol. Its IUPAC name is 4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzoic acid
PubChem CID10308706
Molecular FormulaC17H12N6O2
Molecular Weight332.32 g/mol
Exact Mass332.10
IUPAC Name4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIInChI=1S/C17H12N6O2/c24-16(25)11-3-5-12(6-4-11)21-17-18-9-7-14(22-17)13-10-20-23-15(13)2-1-8-19-23/h1-10H,(H,24,25)(H,18,21,22)
InChIKeyVSZVMUGJWVQEOS-UHFFFAOYSA-N
XLogP2.63
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo(4,3-h)quinazoline-3-carboxylic acid
CID 44129603
6-phenyl-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 7064016
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
4-[[8-[1-(2-Methylpropyl)-1H-pyrazol-4-yl][1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198979
4-[[8-(1-Propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198994
4-[[8-(1-Cyclopentylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199142
4-[[8-(1-Cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199165
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
2-((2-((1H-Indazol-6-yl)amino)pyrimidin-4-yl)amino)benzoic acid
CID 23647264
2-{[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647265
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
Methyl 4-((5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino)benzoate
CID 654302

Frequently Asked Questions

What is the IUPAC name of 4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzoic acid (CID 10308706) is 4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzoic acid is O=C(O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1.
What is the InChIKey of 4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzoic acid?
The InChIKey is VSZVMUGJWVQEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O2/c24-16(25)11-3-5-12(6-4-11)21-17-18-9-7-14(22-17)13-10-20-23-15(13)2-1-8-19-23/h1-10H,(H,24,25)(H,18,21,22).
What are the key properties of 4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzoic acid?
4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzoic acid has a molecular weight of 332.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 10308706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).