methyl 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzoate

C19H16N6O2 — CID 15980411

IUPACmethyl 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIInChI=1S/C19H16N6O2/c1-27-18(26)12-4-2-5-13(10-12)22-19-20-9-8-17(24-19)23-15-6-3-7-16-14(15)11-21-25-16/h2-11H,1H3,(H,21,25)(H2,20,22,23,24)
InChIKeyXOEGPGKDIRRTCF-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.63
Rot. Bonds5

About methyl 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzoate

methyl 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzoate (PubChem CID 15980411) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is methyl 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzoate
PubChem CID15980411
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Namemethyl 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1
InChIInChI=1S/C19H16N6O2/c1-27-18(26)12-4-2-5-13(10-12)22-19-20-9-8-17(24-19)23-15-6-3-7-16-14(15)11-21-25-16/h2-11H,1H3,(H,21,25)(H2,20,22,23,24)
InChIKeyXOEGPGKDIRRTCF-UHFFFAOYSA-N
XLogP3.63
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzoate 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 methyl 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzoate (CID 15980411) is methyl 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)c1.
What is the InChIKey of methyl 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is XOEGPGKDIRRTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2/c1-27-18(26)12-4-2-5-13(10-12)22-19-20-9-8-17(24-19)23-15-6-3-7-16-14(15)11-21-25-16/h2-11H,1H3,(H,21,25)(H2,20,22,23,24).
What are the key properties of methyl 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzoate?
methyl 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 360.38 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 15980411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).