4-[3-[[4-(6-methoxy-3-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile

C27H26N6O2 — CID 135144612

IUPAC4-[3-[[4-(6-methoxy-3-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile
SMILESCOc1ccc(C)c(C(=O)N2CCN(Cc3c(-c4ccc(C#N)cc4)nc4ccccn34)CC2)n1
InChIInChI=1S/C27H26N6O2/c1-19-6-11-24(35-2)30-25(19)27(34)32-15-13-31(14-16-32)18-22-26(21-9-7-20(17-28)8-10-21)29-23-5-3-4-12-33(22)23/h3-12H,13-16,18H2,1-2H3
InChIKeyXLCSMRVTVQNPBL-UHFFFAOYSA-N
MW466.55 g/mol
LogP3.54
Rot. Bonds5

About 4-[3-[[4-(6-methoxy-3-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile

4-[3-[[4-(6-methoxy-3-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile (PubChem CID 135144612) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 4-[3-[[4-(6-methoxy-3-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[[4-(6-methoxy-3-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile
PubChem CID135144612
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name4-[3-[[4-(6-methoxy-3-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile
SMILESCOc1ccc(C)c(C(=O)N2CCN(Cc3c(-c4ccc(C#N)cc4)nc4ccccn34)CC2)n1
InChIInChI=1S/C27H26N6O2/c1-19-6-11-24(35-2)30-25(19)27(34)32-15-13-31(14-16-32)18-22-26(21-9-7-20(17-28)8-10-21)29-23-5-3-4-12-33(22)23/h3-12H,13-16,18H2,1-2H3
InChIKeyXLCSMRVTVQNPBL-UHFFFAOYSA-N
XLogP3.54
TPSA86.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-(6-methoxy-3-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile?
The IUPAC name of 4-[3-[[4-(6-methoxy-3-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile (CID 135144612) is 4-[3-[[4-(6-methoxy-3-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-[[4-(6-methoxy-3-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile?
The canonical SMILES for 4-[3-[[4-(6-methoxy-3-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile is COc1ccc(C)c(C(=O)N2CCN(Cc3c(-c4ccc(C#N)cc4)nc4ccccn34)CC2)n1.
What is the InChIKey of 4-[3-[[4-(6-methoxy-3-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile?
The InChIKey is XLCSMRVTVQNPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-19-6-11-24(35-2)30-25(19)27(34)32-15-13-31(14-16-32)18-22-26(21-9-7-20(17-28)8-10-21)29-23-5-3-4-12-33(22)23/h3-12H,13-16,18H2,1-2H3.
What are the key properties of 4-[3-[[4-(6-methoxy-3-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile?
4-[3-[[4-(6-methoxy-3-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile has a molecular weight of 466.55 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-(6-methoxy-3-methylpyridine-2-carbonyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 135144612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).