3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile;hydrochloride

C20H19ClN8O2 — CID 69312485

IUPAC3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile;hydrochloride
SMILESCc1cc(CNc2nccc(Nc3cc(OCc4cccc(C#N)c4)n[nH]3)n2)on1.Cl
InChIInChI=1S/C20H18N8O2.ClH/c1-13-7-16(30-28-13)11-23-20-22-6-5-17(25-20)24-18-9-19(27-26-18)29-12-15-4-2-3-14(8-15)10-21;/h2-9H,11-12H2,1H3,(H3,22,23,24,25,26,27);1H
InChIKeyCGIUNJCSLAJYKM-UHFFFAOYSA-N
MW438.88 g/mol
LogP3.72
Rot. Bonds8

About 3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile;hydrochloride

3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile;hydrochloride (PubChem CID 69312485) has the molecular formula C20H19ClN8O2 and a molecular weight of 438.88 g/mol. Its IUPAC name is 3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile;hydrochloride
PubChem CID69312485
Molecular FormulaC20H19ClN8O2
Molecular Weight438.88 g/mol
Exact Mass438.13
IUPAC Name3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile;hydrochloride
SMILESCc1cc(CNc2nccc(Nc3cc(OCc4cccc(C#N)c4)n[nH]3)n2)on1.Cl
InChIInChI=1S/C20H18N8O2.ClH/c1-13-7-16(30-28-13)11-23-20-22-6-5-17(25-20)24-18-9-19(27-26-18)29-12-15-4-2-3-14(8-15)10-21;/h2-9H,11-12H2,1H3,(H3,22,23,24,25,26,27);1H
InChIKeyCGIUNJCSLAJYKM-UHFFFAOYSA-N
XLogP3.72
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile;hydrochloride 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 3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile;hydrochloride?
The IUPAC name of 3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile;hydrochloride (CID 69312485) is 3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile;hydrochloride is Cc1cc(CNc2nccc(Nc3cc(OCc4cccc(C#N)c4)n[nH]3)n2)on1.Cl.
What is the InChIKey of 3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile;hydrochloride?
The InChIKey is CGIUNJCSLAJYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O2.ClH/c1-13-7-16(30-28-13)11-23-20-22-6-5-17(25-20)24-18-9-19(27-26-18)29-12-15-4-2-3-14(8-15)10-21;/h2-9H,11-12H2,1H3,(H3,22,23,24,25,26,27);1H.
What are the key properties of 3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile;hydrochloride?
3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile;hydrochloride has a molecular weight of 438.88 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile;hydrochloride is sourced from PubChem (CID 69312485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).