5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile

C20H20N8O — CID 118619992

IUPAC5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile
SMILESCn1cc(Nc2nccc(-c3cnc(N4C5CCC4COC5)c(C#N)c3)n2)cn1
InChIInChI=1S/C20H20N8O/c1-27-10-15(9-24-27)25-20-22-5-4-18(26-20)14-6-13(7-21)19(23-8-14)28-16-2-3-17(28)12-29-11-16/h4-6,8-10,16-17H,2-3,11-12H2,1H3,(H,22,25,26)
InChIKeyXYMVPUPLJIXEPI-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.25
Rot. Bonds4

About 5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile

5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile (PubChem CID 118619992) has the molecular formula C20H20N8O and a molecular weight of 388.44 g/mol. Its IUPAC name is 5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile
PubChem CID118619992
Molecular FormulaC20H20N8O
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile
SMILESCn1cc(Nc2nccc(-c3cnc(N4C5CCC4COC5)c(C#N)c3)n2)cn1
InChIInChI=1S/C20H20N8O/c1-27-10-15(9-24-27)25-20-22-5-4-18(26-20)14-6-13(7-21)19(23-8-14)28-16-2-3-17(28)12-29-11-16/h4-6,8-10,16-17H,2-3,11-12H2,1H3,(H,22,25,26)
InChIKeyXYMVPUPLJIXEPI-UHFFFAOYSA-N
XLogP2.25
TPSA104.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile?
The IUPAC name of 5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile (CID 118619992) is 5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile is Cn1cc(Nc2nccc(-c3cnc(N4C5CCC4COC5)c(C#N)c3)n2)cn1.
What is the InChIKey of 5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile?
The InChIKey is XYMVPUPLJIXEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O/c1-27-10-15(9-24-27)25-20-22-5-4-18(26-20)14-6-13(7-21)19(23-8-14)28-16-2-3-17(28)12-29-11-16/h4-6,8-10,16-17H,2-3,11-12H2,1H3,(H,22,25,26).
What are the key properties of 5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile?
5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile has a molecular weight of 388.44 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 118619992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).