1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea

C29H34F3N11O — CID 59410728

IUPAC1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea
SMILESCCN1CCN(Cc2cc(NC(=O)Nc3ccc(C)c(Nc4ncnn4-c4cc(NC)ncn4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H34F3N11O/c1-4-41-7-9-42(10-8-41)16-20-11-21(29(30,31)32)13-23(12-20)39-28(44)38-22-6-5-19(2)24(14-22)40-27-36-18-37-43(27)26-15-25(33-3)34-17-35-26/h5-6,11-15,17-18H,4,7-10,16H2,1-3H3,(H,33,34,35)(H,36,37,40)(H2,38,39,44)
InChIKeyNAYNUPOHSCGVTB-UHFFFAOYSA-N
MW609.66 g/mol
LogP4.95
Rot. Bonds9

About 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea

1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea (PubChem CID 59410728) has the molecular formula C29H34F3N11O and a molecular weight of 609.66 g/mol. Its IUPAC name is 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea
PubChem CID59410728
Molecular FormulaC29H34F3N11O
Molecular Weight609.66 g/mol
Exact Mass609.29
IUPAC Name1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea
SMILESCCN1CCN(Cc2cc(NC(=O)Nc3ccc(C)c(Nc4ncnn4-c4cc(NC)ncn4)c3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C29H34F3N11O/c1-4-41-7-9-42(10-8-41)16-20-11-21(29(30,31)32)13-23(12-20)39-28(44)38-22-6-5-19(2)24(14-22)40-27-36-18-37-43(27)26-15-25(33-3)34-17-35-26/h5-6,11-15,17-18H,4,7-10,16H2,1-3H3,(H,33,34,35)(H,36,37,40)(H2,38,39,44)
InChIKeyNAYNUPOHSCGVTB-UHFFFAOYSA-N
XLogP4.95
TPSA128.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.66
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea 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

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
N-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide
CID 11592556
N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide
CID 25129040
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea
CID 25133490
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
1-[3-(1,1-difluoroethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea
CID 59173343
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
3-[(2,3-dihydroxypropylamino)methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 68703099
3-[[2-(6-aminopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 25129395
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
4-fluoro-N-[4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]-3-(morpholin-4-ylmethyl)pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 68701861
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea?
The IUPAC name of 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea (CID 59410728) is 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea.
What is the SMILES notation for 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea?
The canonical SMILES for 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea is CCN1CCN(Cc2cc(NC(=O)Nc3ccc(C)c(Nc4ncnn4-c4cc(NC)ncn4)c3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea?
The InChIKey is NAYNUPOHSCGVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N11O/c1-4-41-7-9-42(10-8-41)16-20-11-21(29(30,31)32)13-23(12-20)39-28(44)38-22-6-5-19(2)24(14-22)40-27-36-18-37-43(27)26-15-25(33-3)34-17-35-26/h5-6,11-15,17-18H,4,7-10,16H2,1-3H3,(H,33,34,35)(H,36,37,40)(H2,38,39,44).
What are the key properties of 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea?
1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea has a molecular weight of 609.66 g/mol, XLogP of 4.95, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]urea is sourced from PubChem (CID 59410728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).