1-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]ethanone

C32H33F3N6O — CID 58119076

IUPAC1-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]ethanone
SMILESCc1ccc(CC(=O)c2ccc(CN3CCC(N(C)C)C3)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cncnc2)n1
InChIInChI=1S/C32H33F3N6O/c1-21-4-5-22(12-25(21)15-31-38-10-8-29(39-31)26-16-36-20-37-17-26)13-30(42)23-6-7-24(28(14-23)32(33,34)35)18-41-11-9-27(19-41)40(2)3/h4-8,10,12,14,16-17,20,27H,9,11,13,15,18-19H2,1-3H3
InChIKeyVBPRCULKMROJEB-UHFFFAOYSA-N
MW574.65 g/mol
LogP5.41
Rot. Bonds9

About 1-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]ethanone

1-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]ethanone (PubChem CID 58119076) has the molecular formula C32H33F3N6O and a molecular weight of 574.65 g/mol. Its IUPAC name is 1-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]ethanone
PubChem CID58119076
Molecular FormulaC32H33F3N6O
Molecular Weight574.65 g/mol
Exact Mass574.27
IUPAC Name1-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]ethanone
SMILESCc1ccc(CC(=O)c2ccc(CN3CCC(N(C)C)C3)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cncnc2)n1
InChIInChI=1S/C32H33F3N6O/c1-21-4-5-22(12-25(21)15-31-38-10-8-29(39-31)26-16-36-20-37-17-26)13-30(42)23-6-7-24(28(14-23)32(33,34)35)18-41-11-9-27(19-41)40(2)3/h4-8,10,12,14,16-17,20,27H,9,11,13,15,18-19H2,1-3H3
InChIKeyVBPRCULKMROJEB-UHFFFAOYSA-N
XLogP5.41
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.65
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bafetinib
CID 11387605
Flumatinib
CID 46848036
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
2,4-Diamino-5-ketopyrimidine 20
CID 11975202
Lyn-IN-1
CID 24853523
Ddr-trk-1
CID 121231414
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 51038499
N-(4-methyl-3-(4-(pyrimidin-5-yl)pyrimidin-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide
CID 9807952
N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-2-(4-methylpiperazin-1-yl)-4-o-tolylpyrimidine-5-carboxamide
CID 9850565
N-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide
CID 10053560
4-[[3-(dimethylamino)azetidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 11180525
4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 11215316

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]ethanone (CID 58119076) is 1-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]ethanone is Cc1ccc(CC(=O)c2ccc(CN3CCC(N(C)C)C3)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cncnc2)n1.
What is the InChIKey of 1-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
The InChIKey is VBPRCULKMROJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O/c1-21-4-5-22(12-25(21)15-31-38-10-8-29(39-31)26-16-36-20-37-17-26)13-30(42)23-6-7-24(28(14-23)32(33,34)35)18-41-11-9-27(19-41)40(2)3/h4-8,10,12,14,16-17,20,27H,9,11,13,15,18-19H2,1-3H3.
What are the key properties of 1-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]ethanone?
1-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]ethanone has a molecular weight of 574.65 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 58119076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).