5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C20H20N6O2 — CID 71295165

IUPAC5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCn1ccc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)n1
InChIInChI=1S/C20H20N6O2/c1-26-9-5-19(25-26)24-20-22-8-4-17(23-20)14-2-3-18(15(12-14)13-21)28-16-6-10-27-11-7-16/h2-5,8-9,12,16H,6-7,10-11H2,1H3,(H,22,23,24,25)
InChIKeyGVEFUAPLXFCYLH-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.05
Rot. Bonds5

About 5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 71295165) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID71295165
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCn1ccc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)n1
InChIInChI=1S/C20H20N6O2/c1-26-9-5-19(25-26)24-20-22-8-4-17(23-20)14-2-3-18(15(12-14)13-21)28-16-6-10-27-11-7-16/h2-5,8-9,12,16H,6-7,10-11H2,1H3,(H,22,23,24,25)
InChIKeyGVEFUAPLXFCYLH-UHFFFAOYSA-N
XLogP3.05
TPSA97.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 71295165) is 5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is Cn1ccc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)n1.
What is the InChIKey of 5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is GVEFUAPLXFCYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-26-9-5-19(25-26)24-20-22-8-4-17(23-20)14-2-3-18(15(12-14)13-21)28-16-6-10-27-11-7-16/h2-5,8-9,12,16H,6-7,10-11H2,1H3,(H,22,23,24,25).
What are the key properties of 5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 376.42 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 71295165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).