3-bromo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

C65H66BrF6N17O2 — CID 164967668

IUPAC3-bromo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Br.Cn1ncc2c(N)nc(-c3cccnc3)nc21
InChIInChI=1S/C33H33F3N8O.C21H23BrF3N3O.C11H10N6/c1-21-6-8-23(17-28(21)39-31-26-19-38-43(3)32(26)41-30(40-31)24-5-4-10-37-18-24)29(45)16-22-7-9-25(27(15-22)33(34,35)36)20-44-13-11-42(2)12-14-44;1-14-3-4-15(11-19(14)22)20(29)26-17-6-5-16(18(12-17)21(23,24)25)13-28-9-7-27(2)8-10-28;1-17-11-8(6-14-17)9(12)15-10(16-11)7-3-2-4-13-5-7/h4-10,15,17-19H,11-14,16,20H2,1-3H3,(H,39,40,41);3-6,11-12H,7-10,13H2,1-2H3,(H,26,29);2-6H,1H3,(H2,12,15,16)
InChIKeyCRSGGIZLERORSK-UHFFFAOYSA-N
MW1311.25 g/mol
LogP11.45
Rot. Bonds13

About 3-bromo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 164967668) has the molecular formula C65H66BrF6N17O2 and a molecular weight of 1311.25 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID164967668
Molecular FormulaC65H66BrF6N17O2
Molecular Weight1311.25 g/mol
Exact Mass1309.47
IUPAC Name3-bromo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Br.Cn1ncc2c(N)nc(-c3cccnc3)nc21
InChIInChI=1S/C33H33F3N8O.C21H23BrF3N3O.C11H10N6/c1-21-6-8-23(17-28(21)39-31-26-19-38-43(3)32(26)41-30(40-31)24-5-4-10-37-18-24)29(45)16-22-7-9-25(27(15-22)33(34,35)36)20-44-13-11-42(2)12-14-44;1-14-3-4-15(11-19(14)22)20(29)26-17-6-5-16(18(12-17)21(23,24)25)13-28-9-7-27(2)8-10-28;1-17-11-8(6-14-17)9(12)15-10(16-11)7-3-2-4-13-5-7/h4-10,15,17-19H,11-14,16,20H2,1-3H3,(H,39,40,41);3-6,11-12H,7-10,13H2,1-2H3,(H,26,29);2-6H,1H3,(H2,12,15,16)
InChIKeyCRSGGIZLERORSK-UHFFFAOYSA-N
XLogP11.45
TPSA210.16 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.25
LogP ≤ 511.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 3-bromo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

4-ethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(3-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)benzamide
CID 155510467
3-acetyl-1-(2-((2S,4R)-2-((6-bromopyridin-2-yl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-N,N-dimethyl-5-(2-methylpyrimidin-5-yl)-1H-indazole-6-carboxamide
CID 126623428
(2S,4R)-1-(2-(3-acetyl-6-((dimethylamino) methyl)-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126642940
(2S,4R)-1-(2-(3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl)acetyl)-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126643326
US11084800, Cpd No. 306
CID 160523586
US11084800, Cpd No. 330
CID 161263317
US11084800, Cpd No. 357
CID 162121166
4-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
CID 146621676
4-methyl-3-[[1-[2-(4-methylpiperazin-1-yl)ethyl]-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16747169
4-methyl-3-[[1-[3-(4-methylpiperazin-1-yl)propyl]-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16747220
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[7-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3,5-dioxoheptyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 126550922
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[[4-[[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 134501876

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 164967668) is 3-bromo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Br.Cn1ncc2c(N)nc(-c3cccnc3)nc21.
What is the InChIKey of 3-bromo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CRSGGIZLERORSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O.C21H23BrF3N3O.C11H10N6/c1-21-6-8-23(17-28(21)39-31-26-19-38-43(3)32(26)41-30(40-31)24-5-4-10-37-18-24)29(45)16-22-7-9-25(27(15-22)33(34,35)36)20-44-13-11-42(2)12-14-44;1-14-3-4-15(11-19(14)22)20(29)26-17-6-5-16(18(12-17)21(23,24)25)13-28-9-7-27(2)8-10-28;1-17-11-8(6-14-17)9(12)15-10(16-11)7-3-2-4-13-5-7/h4-10,15,17-19H,11-14,16,20H2,1-3H3,(H,39,40,41);3-6,11-12H,7-10,13H2,1-2H3,(H,26,29);2-6H,1H3,(H2,12,15,16).
What are the key properties of 3-bromo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1311.25 g/mol, XLogP of 11.45, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 164967668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).