5-[2-(3-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile

C28H27N5O3 — CID 118537429

IUPAC5-[2-(3-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3nc(-c4cccc(N5CCOCC5)c4)[nH]c23)ccc1OC1CCOCC1
InChIInChI=1S/C28H27N5O3/c29-18-21-16-19(4-5-25(21)36-23-7-12-34-13-8-23)24-6-9-30-28-26(24)31-27(32-28)20-2-1-3-22(17-20)33-10-14-35-15-11-33/h1-6,9,16-17,23H,7-8,10-15H2,(H,30,31,32)
InChIKeyKZSBBJDMPIERRN-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.56
Rot. Bonds5

About 5-[2-(3-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-(3-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537429) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 5-[2-(3-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(3-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537429
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name5-[2-(3-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3nc(-c4cccc(N5CCOCC5)c4)[nH]c23)ccc1OC1CCOCC1
InChIInChI=1S/C28H27N5O3/c29-18-21-16-19(4-5-25(21)36-23-7-12-34-13-8-23)24-6-9-30-28-26(24)31-27(32-28)20-2-1-3-22(17-20)33-10-14-35-15-11-33/h1-6,9,16-17,23H,7-8,10-15H2,(H,30,31,32)
InChIKeyKZSBBJDMPIERRN-UHFFFAOYSA-N
XLogP4.56
TPSA96.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-(3-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537429) is 5-[2-(3-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-(3-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-(3-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3nc(-c4cccc(N5CCOCC5)c4)[nH]c23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-(3-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is KZSBBJDMPIERRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c29-18-21-16-19(4-5-25(21)36-23-7-12-34-13-8-23)24-6-9-30-28-26(24)31-27(32-28)20-2-1-3-22(17-20)33-10-14-35-15-11-33/h1-6,9,16-17,23H,7-8,10-15H2,(H,30,31,32).
What are the key properties of 5-[2-(3-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-(3-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 481.56 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).