3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C33H38F3N9O — CID 71460799

IUPAC3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC3CCCCC3)nc2)nn1
InChIInChI=1S/C33H38F3N9O/c1-22-8-9-23(31(46)39-27-11-10-24(28(17-27)33(34,35)36)20-44-14-12-43(2)13-15-44)16-30(22)45-21-29(41-42-45)25-18-37-32(38-19-25)40-26-6-4-3-5-7-26/h8-11,16-19,21,26H,3-7,12-15,20H2,1-2H3,(H,39,46)(H,37,38,40)
InChIKeyMWUBHDHHMFIRMG-UHFFFAOYSA-N
MW633.72 g/mol
LogP5.80
Rot. Bonds8

About 3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 71460799) has the molecular formula C33H38F3N9O and a molecular weight of 633.72 g/mol. Its IUPAC name is 3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID71460799
Molecular FormulaC33H38F3N9O
Molecular Weight633.72 g/mol
Exact Mass633.32
IUPAC Name3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC3CCCCC3)nc2)nn1
InChIInChI=1S/C33H38F3N9O/c1-22-8-9-23(31(46)39-27-11-10-24(28(17-27)33(34,35)36)20-44-14-12-43(2)13-15-44)16-30(22)45-21-29(41-42-45)25-18-37-32(38-19-25)40-26-6-4-3-5-7-26/h8-11,16-19,21,26H,3-7,12-15,20H2,1-2H3,(H,39,46)(H,37,38,40)
InChIKeyMWUBHDHHMFIRMG-UHFFFAOYSA-N
XLogP5.80
TPSA104.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide 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

Nilotinib
CID 644241
Ponatinib
CID 24826799
Bafetinib
CID 11387605
Radotinib
CID 16063245
Flumatinib
CID 46848036
Ponatinib Hydrochloride
CID 46908927
Unc1999
CID 72551585
Nilotinib Hydrochloride Anhydrous
CID 16006490
Cgp-74588
CID 9869737
Benzamide, 3-(2-imidazo(1,2-b)pyridazin-3-ylethynyl)-4-methyl-N-(4-(1-piperazinylmethyl)-3-(trifluoromethyl)phenyl)-
CID 24826880
Ddr-trk-1
CID 121231414
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 71460799) is 3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc(NC3CCCCC3)nc2)nn1.
What is the InChIKey of 3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MWUBHDHHMFIRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N9O/c1-22-8-9-23(31(46)39-27-11-10-24(28(17-27)33(34,35)36)20-44-14-12-43(2)13-15-44)16-30(22)45-21-29(41-42-45)25-18-37-32(38-19-25)40-26-6-4-3-5-7-26/h8-11,16-19,21,26H,3-7,12-15,20H2,1-2H3,(H,39,46)(H,37,38,40).
What are the key properties of 3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 633.72 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(cyclohexylamino)pyrimidin-5-yl]triazol-1-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 71460799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).