5-[6-(4-morpholin-4-ylphenyl)-5H-imidazo[4,5-c]pyridazin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C27H26N6O3 — CID 118551997

IUPAC5-[6-(4-morpholin-4-ylphenyl)-5H-imidazo[4,5-c]pyridazin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cnnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1OC1CCOCC1
InChIInChI=1S/C27H26N6O3/c28-16-20-15-19(3-6-24(20)36-22-7-11-34-12-8-22)23-17-29-32-27-25(23)30-26(31-27)18-1-4-21(5-2-18)33-9-13-35-14-10-33/h1-6,15,17,22H,7-14H2,(H,30,31,32)
InChIKeyDPXPWVKWLXERIO-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.95
Rot. Bonds5

About 5-[6-(4-morpholin-4-ylphenyl)-5H-imidazo[4,5-c]pyridazin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[6-(4-morpholin-4-ylphenyl)-5H-imidazo[4,5-c]pyridazin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118551997) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 5-[6-(4-morpholin-4-ylphenyl)-5H-imidazo[4,5-c]pyridazin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-(4-morpholin-4-ylphenyl)-5H-imidazo[4,5-c]pyridazin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118551997
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name5-[6-(4-morpholin-4-ylphenyl)-5H-imidazo[4,5-c]pyridazin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2cnnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1OC1CCOCC1
InChIInChI=1S/C27H26N6O3/c28-16-20-15-19(3-6-24(20)36-22-7-11-34-12-8-22)23-17-29-32-27-25(23)30-26(31-27)18-1-4-21(5-2-18)33-9-13-35-14-10-33/h1-6,15,17,22H,7-14H2,(H,30,31,32)
InChIKeyDPXPWVKWLXERIO-UHFFFAOYSA-N
XLogP3.95
TPSA109.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-morpholin-4-ylphenyl)-5H-imidazo[4,5-c]pyridazin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[6-(4-morpholin-4-ylphenyl)-5H-imidazo[4,5-c]pyridazin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118551997) is 5-[6-(4-morpholin-4-ylphenyl)-5H-imidazo[4,5-c]pyridazin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[6-(4-morpholin-4-ylphenyl)-5H-imidazo[4,5-c]pyridazin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[6-(4-morpholin-4-ylphenyl)-5H-imidazo[4,5-c]pyridazin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2cnnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[6-(4-morpholin-4-ylphenyl)-5H-imidazo[4,5-c]pyridazin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is DPXPWVKWLXERIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c28-16-20-15-19(3-6-24(20)36-22-7-11-34-12-8-22)23-17-29-32-27-25(23)30-26(31-27)18-1-4-21(5-2-18)33-9-13-35-14-10-33/h1-6,15,17,22H,7-14H2,(H,30,31,32).
What are the key properties of 5-[6-(4-morpholin-4-ylphenyl)-5H-imidazo[4,5-c]pyridazin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-(4-morpholin-4-ylphenyl)-5H-imidazo[4,5-c]pyridazin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 482.54 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-morpholin-4-ylphenyl)-5H-imidazo[4,5-c]pyridazin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118551997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).