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

C32H32F3N9O — CID 16747169

About 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

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 (PubChem CID 16747169) has the molecular formula C32H32F3N9O and a molecular weight of 615.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 16747169
• Molecular Formula: C32H32F3N9O
• Molecular Weight: 615.66 g/mol
• Exact Mass: 615.27
• IUPAC Name: 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
• SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2CCN1CCN(C)CC1
• InChI: InChI=1S/C32H32F3N9O/c1-21-8-9-22(31(45)38-25-7-3-6-24(18-25)32(33,34)35)17-27(21)39-29-26-20-37-44(16-15-43-13-11-42(2)12-14-43)30(26)41-28(40-29)23-5-4-10-36-19-23/h3-10,17-20H,11-16H2,1-2H3,(H,38,45)(H,39,40,41)
• InChIKey: JTSWXICYEACFRA-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.66
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2CCN1CCN(C)CC1.

What is the InChIKey of 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?

The InChIKey is JTSWXICYEACFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N9O/c1-21-8-9-22(31(45)38-25-7-3-6-24(18-25)32(33,34)35)17-27(21)39-29-26-20-37-44(16-15-43-13-11-42(2)12-14-43)30(26)41-28(40-29)23-5-4-10-36-19-23/h3-10,17-20H,11-16H2,1-2H3,(H,38,45)(H,39,40,41).

What are the key properties of 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?

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 has a molecular weight of 615.66 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 16747169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).