2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]benzoic acid

C18H14N6O2 — CID 23647264

IUPAC2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIInChI=1S/C18H14N6O2/c25-17(26)13-3-1-2-4-14(13)22-16-7-8-19-18(23-16)21-12-6-5-11-10-20-24-15(11)9-12/h1-10H,(H,20,24)(H,25,26)(H2,19,21,22,23)
InChIKeyYMIJUBCSOKSFRU-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.54
Rot. Bonds5

About 2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]benzoic acid

2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 23647264) has the molecular formula C18H14N6O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]benzoic acid
PubChem CID23647264
Molecular FormulaC18H14N6O2
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC Name2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIInChI=1S/C18H14N6O2/c25-17(26)13-3-1-2-4-14(13)22-16-7-8-19-18(23-16)21-12-6-5-11-10-20-24-15(11)9-12/h1-10H,(H,20,24)(H,25,26)(H2,19,21,22,23)
InChIKeyYMIJUBCSOKSFRU-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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]benzoic acid (CID 23647264) is 2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1.
What is the InChIKey of 2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is YMIJUBCSOKSFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2/c25-17(26)13-3-1-2-4-14(13)22-16-7-8-19-18(23-16)21-12-6-5-11-10-20-24-15(11)9-12/h1-10H,(H,20,24)(H,25,26)(H2,19,21,22,23).
What are the key properties of 2-[[2-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]benzoic acid?
2-[[2-(1H-indazol-6-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-6-ylamino)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 23647264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).