3-bromo-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

C61H50BrF6N17O2 — CID 165024014

About 3-bromo-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 165024014) has the molecular formula C61H50BrF6N17O2 and a molecular weight of 1247.08 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-bromo-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 165024014
• Molecular Formula: C61H50BrF6N17O2
• Molecular Weight: 1247.08 g/mol
• Exact Mass: 1245.34
• IUPAC Name: 3-bromo-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)nc5c4cnn5C)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Br)c3)cc(C(F)(F)F)c2)cn1.Cn1ncc2c(N)nc(-c3cccnc3)nc21
• InChI: InChI=1S/C31H25F3N8O.C19H15BrF3N3O.C11H10N6/c1-18-6-7-21(27(43)11-20-9-23(31(32,33)34)13-24(10-20)42-16-19(2)36-17-42)12-26(18)38-29-25-15-37-41(3)30(25)40-28(39-29)22-5-4-8-35-14-22;1-11-3-4-13(5-17(11)20)18(27)25-15-6-14(19(21,22)23)7-16(8-15)26-9-12(2)24-10-26;1-17-11-8(6-14-17)9(12)15-10(16-11)7-3-2-4-13-5-7/h4-10,12-17H,11H2,1-3H3,(H,38,39,40);3-10H,1-2H3,(H,25,27);2-6H,1H3,(H2,12,15,16)
• InChIKey: LPFSNPCMWUAQID-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 232.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.08
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-bromo-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 165024014) is 3-bromo-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]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-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-bromo-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is Cc1cn(-c2cc(CC(=O)c3ccc(C)c(Nc4nc(-c5cccnc5)nc5c4cnn5C)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Br)c3)cc(C(F)(F)F)c2)cn1.Cn1ncc2c(N)nc(-c3cccnc3)nc21.

What is the InChIKey of 3-bromo-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is LPFSNPCMWUAQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N8O.C19H15BrF3N3O.C11H10N6/c1-18-6-7-21(27(43)11-20-9-23(31(32,33)34)13-24(10-20)42-16-19(2)36-17-42)12-26(18)38-29-25-15-37-41(3)30(25)40-28(39-29)22-5-4-8-35-14-22;1-11-3-4-13(5-17(11)20)18(27)25-15-6-14(19(21,22)23)7-16(8-15)26-9-12(2)24-10-26;1-17-11-8(6-14-17)9(12)15-10(16-11)7-3-2-4-13-5-7/h4-10,12-17H,11H2,1-3H3,(H,38,39,40);3-10H,1-2H3,(H,25,27);2-6H,1H3,(H2,12,15,16).

What are the key properties of 3-bromo-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?

3-bromo-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1247.08 g/mol, XLogP of 12.95, 11 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-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]ethanone;1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 165024014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).