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

C51H40BrF6N15O2 — CID 165063391

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

3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrazin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrazin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 165063391) has the molecular formula C51H40BrF6N15O2 and a molecular weight of 1088.88 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrazin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrazin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrazin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrazin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 165063391
• Molecular Formula: C51H40BrF6N15O2
• Molecular Weight: 1088.88 g/mol
• Exact Mass: 1087.26
• IUPAC Name: 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrazin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrazin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cnccn2)nc2c1cnn2C.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Br.Cn1ncc2c(N)nc(-c3cnccn3)nc21
• InChI: InChI=1S/C26H20F3N7O.C15H11BrF3NO.C10H9N7/c1-15-6-7-17(22(37)11-16-4-3-5-18(10-16)26(27,28)29)12-20(15)33-23-19-13-32-36(2)25(19)35-24(34-23)21-14-30-8-9-31-21;1-9-5-6-10(7-13(9)16)14(21)20-12-4-2-3-11(8-12)15(17,18)19;1-17-10-6(4-14-17)8(11)15-9(16-10)7-5-12-2-3-13-7/h3-10,12-14H,11H2,1-2H3,(H,33,34,35);2-8H,1H3,(H,20,21);2-5H,1H3,(H2,11,15,16)
• InChIKey: ROLOCEINDIIWGV-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 222.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.88
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrazin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrazin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 165063391) is 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrazin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrazin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrazin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrazin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrazin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrazin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cnccn2)nc2c1cnn2C.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Br.Cn1ncc2c(N)nc(-c3cnccn3)nc21.

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

The InChIKey is ROLOCEINDIIWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O.C15H11BrF3NO.C10H9N7/c1-15-6-7-17(22(37)11-16-4-3-5-18(10-16)26(27,28)29)12-20(15)33-23-19-13-32-36(2)25(19)35-24(34-23)21-14-30-8-9-31-21;1-9-5-6-10(7-13(9)16)14(21)20-12-4-2-3-11(8-12)15(17,18)19;1-17-10-6(4-14-17)8(11)15-9(16-10)7-5-12-2-3-13-7/h3-10,12-14H,11H2,1-2H3,(H,33,34,35);2-8H,1H3,(H,20,21);2-5H,1H3,(H2,11,15,16).

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

3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrazin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrazin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1088.88 g/mol, XLogP of 10.75, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrazin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrazin-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 165063391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).