3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzamide

C29H27N5O2 — CID 58945635

IUPAC3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCNC(=O)C3)c(C)c2)cc1C#Cc1cnc2ccccn12
InChIInChI=1S/C29H27N5O2/c1-20-6-7-23(16-22(20)9-11-26-17-31-27-5-3-4-13-34(26)27)29(36)32-25-10-8-24(21(2)15-25)18-33-14-12-30-28(35)19-33/h3-8,10,13,15-17H,12,14,18-19H2,1-2H3,(H,30,35)(H,32,36)
InChIKeyZKRVSDZWSAQCEA-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.54
Rot. Bonds4

About 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzamide

3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 58945635) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzamide
PubChem CID58945635
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCNC(=O)C3)c(C)c2)cc1C#Cc1cnc2ccccn12
InChIInChI=1S/C29H27N5O2/c1-20-6-7-23(16-22(20)9-11-26-17-31-27-5-3-4-13-34(26)27)29(36)32-25-10-8-24(21(2)15-25)18-33-14-12-30-28(35)19-33/h3-8,10,13,15-17H,12,14,18-19H2,1-2H3,(H,30,35)(H,32,36)
InChIKeyZKRVSDZWSAQCEA-UHFFFAOYSA-N
XLogP3.54
TPSA78.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzamide?
The IUPAC name of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzamide (CID 58945635) is 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzamide?
The canonical SMILES for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCNC(=O)C3)c(C)c2)cc1C#Cc1cnc2ccccn12.
What is the InChIKey of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzamide?
The InChIKey is ZKRVSDZWSAQCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-20-6-7-23(16-22(20)9-11-26-17-31-27-5-3-4-13-34(26)27)29(36)32-25-10-8-24(21(2)15-25)18-33-14-12-30-28(35)19-33/h3-8,10,13,15-17H,12,14,18-19H2,1-2H3,(H,30,35)(H,32,36).
What are the key properties of 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzamide?
3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 477.57 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 58945635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).