4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide

C31H29F3N8O2 — CID 146556041

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 146556041) has the molecular formula C31H29F3N8O2 and a molecular weight of 602.62 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146556041
• Molecular Formula: C31H29F3N8O2
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.24
• IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
• SMILES: CN1CCN(Cc2ccc(C(=O)Nc3cccc(Oc4nc(-c5cccnc5)nc5nn(C)cc45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H29F3N8O2/c1-40-11-13-42(14-12-40)18-22-9-8-20(15-26(22)31(32,33)34)29(43)36-23-6-3-7-24(16-23)44-30-25-19-41(2)39-28(25)37-27(38-30)21-5-4-10-35-17-21/h3-10,15-17,19H,11-14,18H2,1-2H3,(H,36,43)
• InChIKey: ZLPFXDZYUNXGBX-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide (CID 146556041) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is CN1CCN(Cc2ccc(C(=O)Nc3cccc(Oc4nc(-c5cccnc5)nc5nn(C)cc45)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is ZLPFXDZYUNXGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O2/c1-40-11-13-42(14-12-40)18-22-9-8-20(15-26(22)31(32,33)34)29(43)36-23-6-3-7-24(16-23)44-30-25-19-41(2)39-28(25)37-27(38-30)21-5-4-10-35-17-21/h3-10,15-17,19H,11-14,18H2,1-2H3,(H,36,43).

What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide?

4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 602.62 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146556041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).