2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile

C25H27N5O3 — CID 71295166

IUPAC2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CC4CCOC4)c3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C25H27N5O3/c26-13-21-11-19(1-2-24(21)33-23-5-9-31-10-6-23)20-3-7-27-25(12-20)29-22-14-28-30(16-22)15-18-4-8-32-17-18/h1-3,7,11-12,14,16,18,23H,4-6,8-10,15,17H2,(H,27,29)
InChIKeyXXSJUYSLBGBRGF-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.15
Rot. Bonds7

About 2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile

2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile (PubChem CID 71295166) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile
PubChem CID71295166
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CC4CCOC4)c3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C25H27N5O3/c26-13-21-11-19(1-2-24(21)33-23-5-9-31-10-6-23)20-3-7-27-25(12-20)29-22-14-28-30(16-22)15-18-4-8-32-17-18/h1-3,7,11-12,14,16,18,23H,4-6,8-10,15,17H2,(H,27,29)
InChIKeyXXSJUYSLBGBRGF-UHFFFAOYSA-N
XLogP4.15
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile (CID 71295166) is 2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(CC4CCOC4)c3)c2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile?
The InChIKey is XXSJUYSLBGBRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c26-13-21-11-19(1-2-24(21)33-23-5-9-31-10-6-23)20-3-7-27-25(12-20)29-22-14-28-30(16-22)15-18-4-8-32-17-18/h1-3,7,11-12,14,16,18,23H,4-6,8-10,15,17H2,(H,27,29).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile has a molecular weight of 445.52 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[[1-(oxolan-3-ylmethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 71295166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).