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

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Related Compounds

3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile
CID 24774992
4-N-[3-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-5-yl]-2-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrimidine-2,4-diamine
CID 25186143
2-N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)(1,3-15N2)pyrimidine-2,4-di(15N2)amine
CID 68937421
4-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 24774914
4-N-[3-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-5-yl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 42602991
N-methyl-3-[2-[3-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]ethyl]benzamide
CID 68875184
4-N-[5-[2-(4-methoxy-2-methylphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 24775638
2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidine-4-carbothioamide
CID 107547170
4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]-2-N-[(3-pyrimidin-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 23642169
2-N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-methyl-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
CID 24776024
4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112890119
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]pyrimidine-2,4-diamine
CID 71058316

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).