2-[3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methylphenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

C33H31BrF3N7O — CID 149040716

IUPAC2-[3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methylphenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cn2c(Br)cnc12
InChIInChI=1S/C33H31BrF3N7O/c1-21-5-6-22(14-27(21)40-31-32-39-18-30(34)44(32)20-28(41-31)24-4-3-9-38-17-24)15-29(45)23-7-8-25(26(16-23)33(35,36)37)19-43-12-10-42(2)11-13-43/h3-9,14,16-18,20H,10-13,15,19H2,1-2H3,(H,40,41)
InChIKeyQHNJVXYALFTMHP-UHFFFAOYSA-N
MW678.56 g/mol
LogP6.80
Rot. Bonds8

About 2-[3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methylphenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

2-[3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methylphenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 149040716) has the molecular formula C33H31BrF3N7O and a molecular weight of 678.56 g/mol. Its IUPAC name is 2-[3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methylphenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methylphenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
PubChem CID149040716
Molecular FormulaC33H31BrF3N7O
Molecular Weight678.56 g/mol
Exact Mass677.17
IUPAC Name2-[3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methylphenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cn2c(Br)cnc12
InChIInChI=1S/C33H31BrF3N7O/c1-21-5-6-22(14-27(21)40-31-32-39-18-30(34)44(32)20-28(41-31)24-4-3-9-38-17-24)15-29(45)23-7-8-25(26(16-23)33(35,36)37)19-43-12-10-42(2)11-13-43/h3-9,14,16-18,20H,10-13,15,19H2,1-2H3,(H,40,41)
InChIKeyQHNJVXYALFTMHP-UHFFFAOYSA-N
XLogP6.80
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.56
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methylphenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

3-(2-imidazo[1,2-a]pyrazin-5-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71605047
N-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 56929808
AP-24226
CID 25210550
DDR1/2 inhibitor 5n
CID 134693894
3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 24825841
3-(Imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 24826558
3-(Imidazo[1,2-a]pyridin-3-ylethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 24827068
4-[6-benzyl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 57382738
N-(2-Fluoro-5-(2-(4-methylpiperazin-1-yl)benzylcarbamoyl)phenyl)-7-(pyridine-3-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 71283325
2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-(piperidin-2-ylmethyl)benzamide
CID 71667102
2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-piperidin-3-ylbenzamide
CID 71667249
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(E)-2-purin-9-ylethenyl]benzamide
CID 44221929

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methylphenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methylphenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 149040716) is 2-[3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methylphenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methylphenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methylphenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(CC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)cn2c(Br)cnc12.
What is the InChIKey of 2-[3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methylphenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is QHNJVXYALFTMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31BrF3N7O/c1-21-5-6-22(14-27(21)40-31-32-39-18-30(34)44(32)20-28(41-31)24-4-3-9-38-17-24)15-29(45)23-7-8-25(26(16-23)33(35,36)37)19-43-12-10-42(2)11-13-43/h3-9,14,16-18,20H,10-13,15,19H2,1-2H3,(H,40,41).
What are the key properties of 2-[3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methylphenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
2-[3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methylphenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 678.56 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-4-methylphenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 149040716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).