2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile

C25H28N6O2 — CID 71295026

IUPAC2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C4CCNCC4)c3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C25H28N6O2/c26-15-20-13-18(1-2-24(20)33-23-6-11-32-12-7-23)19-3-10-28-25(14-19)30-21-16-29-31(17-21)22-4-8-27-9-5-22/h1-3,10,13-14,16-17,22-23,27H,4-9,11-12H2,(H,28,30)
InChIKeyVSJOESPDNYTXFI-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.04
Rot. Bonds6

About 2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile

2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile (PubChem CID 71295026) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile
PubChem CID71295026
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C4CCNCC4)c3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C25H28N6O2/c26-15-20-13-18(1-2-24(20)33-23-6-11-32-12-7-23)19-3-10-28-25(14-19)30-21-16-29-31(17-21)22-4-8-27-9-5-22/h1-3,10,13-14,16-17,22-23,27H,4-9,11-12H2,(H,28,30)
InChIKeyVSJOESPDNYTXFI-UHFFFAOYSA-N
XLogP4.04
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile (CID 71295026) is 2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(C4CCNCC4)c3)c2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile?
The InChIKey is VSJOESPDNYTXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c26-15-20-13-18(1-2-24(20)33-23-6-11-32-12-7-23)19-3-10-28-25(14-19)30-21-16-29-31(17-21)22-4-8-27-9-5-22/h1-3,10,13-14,16-17,22-23,27H,4-9,11-12H2,(H,28,30).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile has a molecular weight of 444.54 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 71295026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).