4-[3-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]oxane-4-carbonitrile

C23H20N6O — CID 155513391

IUPAC4-[3-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]oxane-4-carbonitrile
SMILESCc1ncc(-c2ccn3ncc(-c4cccc(C5(C#N)CCOCC5)c4)c3n2)cn1
InChIInChI=1S/C23H20N6O/c1-16-25-12-18(13-26-16)21-5-8-29-22(28-21)20(14-27-29)17-3-2-4-19(11-17)23(15-24)6-9-30-10-7-23/h2-5,8,11-14H,6-7,9-10H2,1H3
InChIKeyAYLZWSLSPDEEDI-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.73
Rot. Bonds3

About 4-[3-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]oxane-4-carbonitrile

4-[3-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]oxane-4-carbonitrile (PubChem CID 155513391) has the molecular formula C23H20N6O and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-[3-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[3-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]oxane-4-carbonitrile
PubChem CID155513391
Molecular FormulaC23H20N6O
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC Name4-[3-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]oxane-4-carbonitrile
SMILESCc1ncc(-c2ccn3ncc(-c4cccc(C5(C#N)CCOCC5)c4)c3n2)cn1
InChIInChI=1S/C23H20N6O/c1-16-25-12-18(13-26-16)21-5-8-29-22(28-21)20(14-27-29)17-3-2-4-19(11-17)23(15-24)6-9-30-10-7-23/h2-5,8,11-14H,6-7,9-10H2,1H3
InChIKeyAYLZWSLSPDEEDI-UHFFFAOYSA-N
XLogP3.73
TPSA88.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]oxane-4-carbonitrile?
The IUPAC name of 4-[3-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]oxane-4-carbonitrile (CID 155513391) is 4-[3-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[3-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[3-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]oxane-4-carbonitrile is Cc1ncc(-c2ccn3ncc(-c4cccc(C5(C#N)CCOCC5)c4)c3n2)cn1.
What is the InChIKey of 4-[3-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]oxane-4-carbonitrile?
The InChIKey is AYLZWSLSPDEEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O/c1-16-25-12-18(13-26-16)21-5-8-29-22(28-21)20(14-27-29)17-3-2-4-19(11-17)23(15-24)6-9-30-10-7-23/h2-5,8,11-14H,6-7,9-10H2,1H3.
What are the key properties of 4-[3-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]oxane-4-carbonitrile?
4-[3-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]oxane-4-carbonitrile has a molecular weight of 396.45 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]oxane-4-carbonitrile is sourced from PubChem (CID 155513391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).