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

C25H25N7O2 — CID 71295592

IUPAC2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CCn4cccn4)c3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C25H25N7O2/c26-16-21-14-19(2-3-24(21)34-23-5-12-33-13-6-23)20-4-8-27-25(15-20)30-22-17-29-32(18-22)11-10-31-9-1-7-28-31/h1-4,7-9,14-15,17-18,23H,5-6,10-13H2,(H,27,30)
InChIKeyVWJJCQKYLQGLKH-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.01
Rot. Bonds8

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

2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile (PubChem CID 71295592) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile
PubChem CID71295592
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(CCn4cccn4)c3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C25H25N7O2/c26-16-21-14-19(2-3-24(21)34-23-5-12-33-13-6-23)20-4-8-27-25(15-20)30-22-17-29-32(18-22)11-10-31-9-1-7-28-31/h1-4,7-9,14-15,17-18,23H,5-6,10-13H2,(H,27,30)
InChIKeyVWJJCQKYLQGLKH-UHFFFAOYSA-N
XLogP4.01
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile (CID 71295592) is 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(CCn4cccn4)c3)c2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile?
The InChIKey is VWJJCQKYLQGLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c26-16-21-14-19(2-3-24(21)34-23-5-12-33-13-6-23)20-4-8-27-25(15-20)30-22-17-29-32(18-22)11-10-31-9-1-7-28-31/h1-4,7-9,14-15,17-18,23H,5-6,10-13H2,(H,27,30).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile has a molecular weight of 455.52 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]amino]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 71295592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).