5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile

C29H30N6O2 — CID 118537596

IUPAC5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCN1CCN(c2ccc(-c3nc4nccc(-c5ccc(OC6CCOCC6)c(C#N)c5)c4[nH]3)cc2)CC1
InChIInChI=1S/C29H30N6O2/c1-34-12-14-35(15-13-34)23-5-2-20(3-6-23)28-32-27-25(8-11-31-29(27)33-28)21-4-7-26(22(18-21)19-30)37-24-9-16-36-17-10-24/h2-8,11,18,24H,9-10,12-17H2,1H3,(H,31,32,33)
InChIKeyKBAYTZZAEKKNSB-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.47
Rot. Bonds5

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

5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537596) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537596
Molecular FormulaC29H30N6O2
Molecular Weight494.60 g/mol
Exact Mass494.24
IUPAC Name5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCN1CCN(c2ccc(-c3nc4nccc(-c5ccc(OC6CCOCC6)c(C#N)c5)c4[nH]3)cc2)CC1
InChIInChI=1S/C29H30N6O2/c1-34-12-14-35(15-13-34)23-5-2-20(3-6-23)28-32-27-25(8-11-31-29(27)33-28)21-4-7-26(22(18-21)19-30)37-24-9-16-36-17-10-24/h2-8,11,18,24H,9-10,12-17H2,1H3,(H,31,32,33)
InChIKeyKBAYTZZAEKKNSB-UHFFFAOYSA-N
XLogP4.47
TPSA90.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)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 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537596) is 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is CN1CCN(c2ccc(-c3nc4nccc(-c5ccc(OC6CCOCC6)c(C#N)c5)c4[nH]3)cc2)CC1.
What is the InChIKey of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is KBAYTZZAEKKNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-34-12-14-35(15-13-34)23-5-2-20(3-6-23)28-32-27-25(8-11-31-29(27)33-28)21-4-7-26(22(18-21)19-30)37-24-9-16-36-17-10-24/h2-8,11,18,24H,9-10,12-17H2,1H3,(H,31,32,33).
What are the key properties of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 494.60 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).