methyl 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]acetate

C20H18N6O3 — CID 126962239

IUPACmethyl 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)cc1
InChIInChI=1S/C20H18N6O3/c1-28-19(27)12-29-14-7-5-13(6-8-14)23-20-21-10-9-18(25-20)24-16-3-2-4-17-15(16)11-22-26-17/h2-11H,12H2,1H3,(H,22,26)(H2,21,23,24,25)
InChIKeyDGCXYXHSXJRTPT-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.39
Rot. Bonds7

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

methyl 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]acetate (PubChem CID 126962239) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is methyl 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]acetate
PubChem CID126962239
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Namemethyl 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)cc1
InChIInChI=1S/C20H18N6O3/c1-28-19(27)12-29-14-7-5-13(6-8-14)23-20-21-10-9-18(25-20)24-16-3-2-4-17-15(16)11-22-26-17/h2-11H,12H2,1H3,(H,22,26)(H2,21,23,24,25)
InChIKeyDGCXYXHSXJRTPT-UHFFFAOYSA-N
XLogP3.39
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]acetate 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 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]acetate (CID 126962239) is methyl 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]acetate is COC(=O)COc1ccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)cc1.
What is the InChIKey of methyl 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]acetate?
The InChIKey is DGCXYXHSXJRTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c1-28-19(27)12-29-14-7-5-13(6-8-14)23-20-21-10-9-18(25-20)24-16-3-2-4-17-15(16)11-22-26-17/h2-11H,12H2,1H3,(H,22,26)(H2,21,23,24,25).
What are the key properties of methyl 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]acetate?
methyl 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]acetate has a molecular weight of 390.40 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenoxy]acetate is sourced from PubChem (CID 126962239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).