3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid

C26H21N7O3 — CID 127026115

IUPAC3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid
SMILESCn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cccc(C(=O)O)c5)ccc4=O)c3)nc2)cn1
InChIInChI=1S/C26H21N7O3/c1-32-16-21(14-29-32)20-12-27-26(28-13-20)30-22-7-2-4-17(10-22)15-33-24(34)9-8-23(31-33)18-5-3-6-19(11-18)25(35)36/h2-14,16H,15H2,1H3,(H,35,36)(H,27,28,30)
InChIKeyMIEFGXCZZGDPPG-UHFFFAOYSA-N
MW479.50 g/mol
LogP3.59
Rot. Bonds7

About 3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid

3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid (PubChem CID 127026115) has the molecular formula C26H21N7O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid
PubChem CID127026115
Molecular FormulaC26H21N7O3
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid
SMILESCn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cccc(C(=O)O)c5)ccc4=O)c3)nc2)cn1
InChIInChI=1S/C26H21N7O3/c1-32-16-21(14-29-32)20-12-27-26(28-13-20)30-22-7-2-4-17(10-22)15-33-24(34)9-8-23(31-33)18-5-3-6-19(11-18)25(35)36/h2-14,16H,15H2,1H3,(H,35,36)(H,27,28,30)
InChIKeyMIEFGXCZZGDPPG-UHFFFAOYSA-N
XLogP3.59
TPSA127.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3-{6-amino-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-2-(hydroxymethyl)phenyl)-6-cyclopropyl-8-fluoroisoquinolin-1 (2H)-one
CID 117948653
2-[3-[6-Amino-2-[[1-(cyclopropylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468960
2-[3-[6-Amino-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468963
2-[3-[6-Amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121481190
2-[3-[6-Amino-2-[(1-tert-butylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 145964675
2-[3-[6-Amino-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 145978513
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
2-[3-[6-Amino-2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468974
US8785489, 4-[({[1-methyl-5-(2-pyrimidin-4-yl-1H-indol-5-yl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]benzoic acid
CID 86766582
3-(1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-benzoic acid
CID 9551735
3-(2-(3-Acetamidophenylamino)-8-cyanopyrazolo[1,5-a][1,3,5]triazin-4-ylamino)benzoic acid
CID 44426771

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid?
The IUPAC name of 3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid (CID 127026115) is 3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid is Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cccc(C(=O)O)c5)ccc4=O)c3)nc2)cn1.
What is the InChIKey of 3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid?
The InChIKey is MIEFGXCZZGDPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O3/c1-32-16-21(14-29-32)20-12-27-26(28-13-20)30-22-7-2-4-17(10-22)15-33-24(34)9-8-23(31-33)18-5-3-6-19(11-18)25(35)36/h2-14,16H,15H2,1H3,(H,35,36)(H,27,28,30).
What are the key properties of 3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid?
3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid has a molecular weight of 479.50 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid is sourced from PubChem (CID 127026115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).