N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide

C30H31N5O2 — CID 163483651

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5ccccn45)c3)cc2O)CC1
InChIInChI=1S/C30H31N5O2/c1-3-33-14-16-34(17-15-33)21-25-9-11-26(19-28(25)36)32-30(37)24-8-7-22(2)23(18-24)10-12-27-20-31-29-6-4-5-13-35(27)29/h4-9,11,13,18-20,36H,3,14-17,21H2,1-2H3,(H,32,37)
InChIKeyCGRHPTOCLRGJMW-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.14
Rot. Bonds5

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide (PubChem CID 163483651) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide
PubChem CID163483651
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5ccccn45)c3)cc2O)CC1
InChIInChI=1S/C30H31N5O2/c1-3-33-14-16-34(17-15-33)21-25-9-11-26(19-28(25)36)32-30(37)24-8-7-22(2)23(18-24)10-12-27-20-31-29-6-4-5-13-35(27)29/h4-9,11,13,18-20,36H,3,14-17,21H2,1-2H3,(H,32,37)
InChIKeyCGRHPTOCLRGJMW-UHFFFAOYSA-N
XLogP4.14
TPSA73.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[3-methyl-4-[(3-oxopiperazin-1-yl)methyl]phenyl]benzamide
CID 58945635
3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-oxopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 24826993
3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-[4-[(3-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 46839178
5-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 165026175
N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 58945685
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[8-[(1-methylpyrazol-3-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
CID 138556266
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[8-[(5-ethyl-1H-pyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylbenzamide
CID 139580214
3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
CID 24827077
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]benzamide
CID 118494438
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-pentylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 126713284
N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]benzamide
CID 72544061
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 126550921

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide (CID 163483651) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5ccccn45)c3)cc2O)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide?
The InChIKey is CGRHPTOCLRGJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-3-33-14-16-34(17-15-33)21-25-9-11-26(19-28(25)36)32-30(37)24-8-7-22(2)23(18-24)10-12-27-20-31-29-6-4-5-13-35(27)29/h4-9,11,13,18-20,36H,3,14-17,21H2,1-2H3,(H,32,37).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide has a molecular weight of 493.61 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxyphenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 163483651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).