4-[6-(3,4-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile

C31H35N5 — CID 90312688

IUPAC4-[6-(3,4-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile
SMILESCCCN1CCN(CCc2c(-c3ccc(C#N)cc3)nc3ccc(-c4ccc(C)c(C)c4)cn23)CC1
InChIInChI=1S/C31H35N5/c1-4-14-34-16-18-35(19-17-34)15-13-29-31(26-9-6-25(21-32)7-10-26)33-30-12-11-28(22-36(29)30)27-8-5-23(2)24(3)20-27/h5-12,20,22H,4,13-19H2,1-3H3
InChIKeyCSRHGWLNCUTJIM-UHFFFAOYSA-N
MW477.66 g/mol
LogP5.73
Rot. Bonds7

About 4-[6-(3,4-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile

4-[6-(3,4-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile (PubChem CID 90312688) has the molecular formula C31H35N5 and a molecular weight of 477.66 g/mol. Its IUPAC name is 4-[6-(3,4-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(3,4-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile
PubChem CID90312688
Molecular FormulaC31H35N5
Molecular Weight477.66 g/mol
Exact Mass477.29
IUPAC Name4-[6-(3,4-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile
SMILESCCCN1CCN(CCc2c(-c3ccc(C#N)cc3)nc3ccc(-c4ccc(C)c(C)c4)cn23)CC1
InChIInChI=1S/C31H35N5/c1-4-14-34-16-18-35(19-17-34)15-13-29-31(26-9-6-25(21-32)7-10-26)33-30-12-11-28(22-36(29)30)27-8-5-23(2)24(3)20-27/h5-12,20,22H,4,13-19H2,1-3H3
InChIKeyCSRHGWLNCUTJIM-UHFFFAOYSA-N
XLogP5.73
TPSA47.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.66
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,4-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile?
The IUPAC name of 4-[6-(3,4-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile (CID 90312688) is 4-[6-(3,4-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 4-[6-(3,4-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile?
The canonical SMILES for 4-[6-(3,4-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile is CCCN1CCN(CCc2c(-c3ccc(C#N)cc3)nc3ccc(-c4ccc(C)c(C)c4)cn23)CC1.
What is the InChIKey of 4-[6-(3,4-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile?
The InChIKey is CSRHGWLNCUTJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5/c1-4-14-34-16-18-35(19-17-34)15-13-29-31(26-9-6-25(21-32)7-10-26)33-30-12-11-28(22-36(29)30)27-8-5-23(2)24(3)20-27/h5-12,20,22H,4,13-19H2,1-3H3.
What are the key properties of 4-[6-(3,4-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile?
4-[6-(3,4-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile has a molecular weight of 477.66 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,4-dimethylphenyl)-3-[2-(4-propylpiperazin-1-yl)ethyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 90312688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).