1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-methyl-5-(morpholin-4-ylmethyl)phenyl]ethanone

C29H28N4O2 — CID 147187709

IUPAC1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-methyl-5-(morpholin-4-ylmethyl)phenyl]ethanone
SMILESCc1cc(CC(=O)c2ccc(C)c(C#Cc3cnc4cnccn34)c2)cc(CN2CCOCC2)c1
InChIInChI=1S/C29H28N4O2/c1-21-13-23(15-24(14-21)20-32-9-11-35-12-10-32)16-28(34)26-4-3-22(2)25(17-26)5-6-27-18-31-29-19-30-7-8-33(27)29/h3-4,7-8,13-15,17-19H,9-12,16,20H2,1-2H3
InChIKeyCAUXJNPMKPFJAX-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.00
Rot. Bonds5

About 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-methyl-5-(morpholin-4-ylmethyl)phenyl]ethanone

1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-methyl-5-(morpholin-4-ylmethyl)phenyl]ethanone (PubChem CID 147187709) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-methyl-5-(morpholin-4-ylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-methyl-5-(morpholin-4-ylmethyl)phenyl]ethanone
PubChem CID147187709
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-methyl-5-(morpholin-4-ylmethyl)phenyl]ethanone
SMILESCc1cc(CC(=O)c2ccc(C)c(C#Cc3cnc4cnccn34)c2)cc(CN2CCOCC2)c1
InChIInChI=1S/C29H28N4O2/c1-21-13-23(15-24(14-21)20-32-9-11-35-12-10-32)16-28(34)26-4-3-22(2)25(17-26)5-6-27-18-31-29-19-30-7-8-33(27)29/h3-4,7-8,13-15,17-19H,9-12,16,20H2,1-2H3
InChIKeyCAUXJNPMKPFJAX-UHFFFAOYSA-N
XLogP4.00
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
CID 24827077
1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone
CID 148506872
3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[3-methyl-5-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]phenyl]benzamide
CID 58945619
1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]ethanone
CID 149052827
1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 158066738
2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone
CID 147241233
2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone
CID 157298639
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone
CID 148579565
1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 162135707
1-[3-[2-[3-ethenyl-2-[1-(ethylamino)ethenyl]imidazol-4-yl]ethynyl]-4-methylphenyl]-2-(3-imidazol-1-yl-5-methylphenyl)ethanone;hydrate
CID 158162046
2-[4-[[4-(dimethylamino)cyclohexyl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone
CID 163446332
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone
CID 152947061

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-methyl-5-(morpholin-4-ylmethyl)phenyl]ethanone?
The IUPAC name of 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-methyl-5-(morpholin-4-ylmethyl)phenyl]ethanone (CID 147187709) is 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-methyl-5-(morpholin-4-ylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-methyl-5-(morpholin-4-ylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-methyl-5-(morpholin-4-ylmethyl)phenyl]ethanone is Cc1cc(CC(=O)c2ccc(C)c(C#Cc3cnc4cnccn34)c2)cc(CN2CCOCC2)c1.
What is the InChIKey of 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-methyl-5-(morpholin-4-ylmethyl)phenyl]ethanone?
The InChIKey is CAUXJNPMKPFJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-21-13-23(15-24(14-21)20-32-9-11-35-12-10-32)16-28(34)26-4-3-22(2)25(17-26)5-6-27-18-31-29-19-30-7-8-33(27)29/h3-4,7-8,13-15,17-19H,9-12,16,20H2,1-2H3.
What are the key properties of 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-methyl-5-(morpholin-4-ylmethyl)phenyl]ethanone?
1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-methyl-5-(morpholin-4-ylmethyl)phenyl]ethanone has a molecular weight of 464.57 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]-2-[3-methyl-5-(morpholin-4-ylmethyl)phenyl]ethanone is sourced from PubChem (CID 147187709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).