2-(oxan-4-yloxy)-5-[2-[[6-(oxan-4-yl)pyridazin-3-yl]amino]-4-pyridinyl]benzonitrile

C26H27N5O3 — CID 71295178

IUPAC2-(oxan-4-yloxy)-5-[2-[[6-(oxan-4-yl)pyridazin-3-yl]amino]-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(C4CCOCC4)nn3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C26H27N5O3/c27-17-21-15-19(1-3-24(21)34-22-8-13-33-14-9-22)20-5-10-28-26(16-20)29-25-4-2-23(30-31-25)18-6-11-32-12-7-18/h1-5,10,15-16,18,22H,6-9,11-14H2,(H,28,29,31)
InChIKeyQQLAYKPAOURFQO-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.61
Rot. Bonds6

About 2-(oxan-4-yloxy)-5-[2-[[6-(oxan-4-yl)pyridazin-3-yl]amino]-4-pyridinyl]benzonitrile

2-(oxan-4-yloxy)-5-[2-[[6-(oxan-4-yl)pyridazin-3-yl]amino]-4-pyridinyl]benzonitrile (PubChem CID 71295178) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[[6-(oxan-4-yl)pyridazin-3-yl]amino]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[[6-(oxan-4-yl)pyridazin-3-yl]amino]-4-pyridinyl]benzonitrile
PubChem CID71295178
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name2-(oxan-4-yloxy)-5-[2-[[6-(oxan-4-yl)pyridazin-3-yl]amino]-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(C4CCOCC4)nn3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C26H27N5O3/c27-17-21-15-19(1-3-24(21)34-22-8-13-33-14-9-22)20-5-10-28-26(16-20)29-25-4-2-23(30-31-25)18-6-11-32-12-7-18/h1-5,10,15-16,18,22H,6-9,11-14H2,(H,28,29,31)
InChIKeyQQLAYKPAOURFQO-UHFFFAOYSA-N
XLogP4.61
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(oxan-4-yloxy)-5-[2-[[6-(oxan-4-yl)pyridazin-3-yl]amino]-4-pyridinyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[[6-(oxan-4-yl)pyridazin-3-yl]amino]-4-pyridinyl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[[6-(oxan-4-yl)pyridazin-3-yl]amino]-4-pyridinyl]benzonitrile (CID 71295178) is 2-(oxan-4-yloxy)-5-[2-[[6-(oxan-4-yl)pyridazin-3-yl]amino]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[[6-(oxan-4-yl)pyridazin-3-yl]amino]-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[[6-(oxan-4-yl)pyridazin-3-yl]amino]-4-pyridinyl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(C4CCOCC4)nn3)c2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[[6-(oxan-4-yl)pyridazin-3-yl]amino]-4-pyridinyl]benzonitrile?
The InChIKey is QQLAYKPAOURFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c27-17-21-15-19(1-3-24(21)34-22-8-13-33-14-9-22)20-5-10-28-26(16-20)29-25-4-2-23(30-31-25)18-6-11-32-12-7-18/h1-5,10,15-16,18,22H,6-9,11-14H2,(H,28,29,31).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[[6-(oxan-4-yl)pyridazin-3-yl]amino]-4-pyridinyl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[[6-(oxan-4-yl)pyridazin-3-yl]amino]-4-pyridinyl]benzonitrile has a molecular weight of 457.53 g/mol, XLogP of 4.61, 6 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-[[6-(oxan-4-yl)pyridazin-3-yl]amino]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 71295178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).