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

C20H18N8O2 — CID 24774992

IUPAC3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile
SMILESCc1cc(CNc2nccc(Nc3cc(OCc4cccc(C#N)c4)n[nH]3)n2)on1
InChIInChI=1S/C20H18N8O2/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)
InChIKeyHDGFTHGWFXUPGT-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.30
Rot. Bonds8

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

3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile (PubChem CID 24774992) has the molecular formula C20H18N8O2 and a molecular weight of 402.42 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.

Molecular Properties

Compound Name3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile
PubChem CID24774992
Molecular FormulaC20H18N8O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile
SMILESCc1cc(CNc2nccc(Nc3cc(OCc4cccc(C#N)c4)n[nH]3)n2)on1
InChIInChI=1S/C20H18N8O2/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)
InChIKeyHDGFTHGWFXUPGT-UHFFFAOYSA-N
XLogP3.30
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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?
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 (CID 24774992) is 3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile.
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?
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 is Cc1cc(CNc2nccc(Nc3cc(OCc4cccc(C#N)c4)n[nH]3)n2)on1.
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?
The InChIKey is HDGFTHGWFXUPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O2/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).
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?
3-[[5-[[2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-1H-pyrazol-3-yl]oxymethyl]benzonitrile has a molecular weight of 402.42 g/mol, XLogP of 3.30, 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 is sourced from PubChem (CID 24774992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).