1-[3-(4-cyclopropylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone

C33H36F3N7O — CID 59173624

IUPAC1-[3-(4-cyclopropylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone
SMILESCCc1cc(-n2nc(C)cc2Nc2cc(CC(=O)c3cc(N4CCN(C5CC5)CC4)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C33H36F3N7O/c1-4-26-19-31(38-20-37-26)43-32(13-22(3)40-43)39-29-14-23(6-5-21(29)2)15-30(44)24-16-25(33(34,35)36)18-28(17-24)42-11-9-41(10-12-42)27-7-8-27/h5-6,13-14,16-20,27,39H,4,7-12,15H2,1-3H3
InChIKeyCPLQUWQIIZWBHY-UHFFFAOYSA-N
MW603.69 g/mol
LogP6.31
Rot. Bonds9

About 1-[3-(4-cyclopropylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone

1-[3-(4-cyclopropylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone (PubChem CID 59173624) has the molecular formula C33H36F3N7O and a molecular weight of 603.69 g/mol. Its IUPAC name is 1-[3-(4-cyclopropylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(4-cyclopropylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone
PubChem CID59173624
Molecular FormulaC33H36F3N7O
Molecular Weight603.69 g/mol
Exact Mass603.29
IUPAC Name1-[3-(4-cyclopropylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone
SMILESCCc1cc(-n2nc(C)cc2Nc2cc(CC(=O)c3cc(N4CCN(C5CC5)CC4)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C33H36F3N7O/c1-4-26-19-31(38-20-37-26)43-32(13-22(3)40-43)39-29-14-23(6-5-21(29)2)15-30(44)24-16-25(33(34,35)36)18-28(17-24)42-11-9-41(10-12-42)27-7-8-27/h5-6,13-14,16-20,27,39H,4,7-12,15H2,1-3H3
InChIKeyCPLQUWQIIZWBHY-UHFFFAOYSA-N
XLogP6.31
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-(4-cyclopropylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone with MolForge

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Related Compounds

2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]ethanone
CID 59173640
2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]ethanone
CID 59173300
1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone
CID 59173626
2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 160514993
2-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
CID 58305426
1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea
CID 68704956
3-[[tert-butyl(hydroxy)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 88536126
3-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 68703958
3-[(E)-3-aminoprop-1-enyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 68703008
3-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 59173481
N-[3-[[2-[6-(cyclopropylamino)pyrimidin-4-yl]-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-3-methyl-5-(4-methylpiperazin-1-yl)benzamide
CID 59173262
2-(5-chloro-1,3-thiazol-2-yl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
CID 58305520

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclopropylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone?
The IUPAC name of 1-[3-(4-cyclopropylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone (CID 59173624) is 1-[3-(4-cyclopropylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone.
What is the SMILES notation for 1-[3-(4-cyclopropylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone?
The canonical SMILES for 1-[3-(4-cyclopropylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone is CCc1cc(-n2nc(C)cc2Nc2cc(CC(=O)c3cc(N4CCN(C5CC5)CC4)cc(C(F)(F)F)c3)ccc2C)ncn1.
What is the InChIKey of 1-[3-(4-cyclopropylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone?
The InChIKey is CPLQUWQIIZWBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N7O/c1-4-26-19-31(38-20-37-26)43-32(13-22(3)40-43)39-29-14-23(6-5-21(29)2)15-30(44)24-16-25(33(34,35)36)18-28(17-24)42-11-9-41(10-12-42)27-7-8-27/h5-6,13-14,16-20,27,39H,4,7-12,15H2,1-3H3.
What are the key properties of 1-[3-(4-cyclopropylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone?
1-[3-(4-cyclopropylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone has a molecular weight of 603.69 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyclopropylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone is sourced from PubChem (CID 59173624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).