2-[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]acetic acid

C19H16N6O2 — CID 126962183

IUPAC2-[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIInChI=1S/C19H16N6O2/c26-18(27)10-12-3-1-4-13(9-12)22-19-20-8-7-17(24-19)23-15-5-2-6-16-14(15)11-21-25-16/h1-9,11H,10H2,(H,21,25)(H,26,27)(H2,20,22,23,24)
InChIKeyWRKCPNNVJOCQAN-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.47
Rot. Bonds6

About 2-[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]acetic acid

2-[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]acetic acid (PubChem CID 126962183) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 2-[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]acetic acid
PubChem CID126962183
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name2-[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIInChI=1S/C19H16N6O2/c26-18(27)10-12-3-1-4-13(9-12)22-19-20-8-7-17(24-19)23-15-5-2-6-16-14(15)11-21-25-16/h1-9,11H,10H2,(H,21,25)(H,26,27)(H2,20,22,23,24)
InChIKeyWRKCPNNVJOCQAN-UHFFFAOYSA-N
XLogP3.47
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]acetic acid (CID 126962183) is 2-[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]acetic acid is O=C(O)Cc1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1.
What is the InChIKey of 2-[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]acetic acid?
The InChIKey is WRKCPNNVJOCQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2/c26-18(27)10-12-3-1-4-13(9-12)22-19-20-8-7-17(24-19)23-15-5-2-6-16-14(15)11-21-25-16/h1-9,11H,10H2,(H,21,25)(H,26,27)(H2,20,22,23,24).
What are the key properties of 2-[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]acetic acid?
2-[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]acetic acid has a molecular weight of 360.38 g/mol, XLogP of 3.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 126962183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).