4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide

C32H31F3N8O2 — CID 146556093

About 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide

4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 146556093) has the molecular formula C32H31F3N8O2 and a molecular weight of 616.65 g/mol. Its IUPAC name is 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
• PubChem CID: 146556093
• Molecular Formula: C32H31F3N8O2
• Molecular Weight: 616.65 g/mol
• Exact Mass: 616.25
• IUPAC Name: 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2c1cnn2C
• InChI: InChI=1S/C32H31F3N8O2/c1-20-6-7-22(15-27(20)45-31-26-18-37-42(3)29(26)39-28(40-31)23-5-4-8-36-17-23)30(44)38-25-14-21(13-24(16-25)32(33,34)35)19-43-11-9-41(2)10-12-43/h4-8,13-18H,9-12,19H2,1-3H3,(H,38,44)
• InChIKey: ITUCSIPKTNEFGU-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.65
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?

The IUPAC name of 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide (CID 146556093) is 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide.

What is the SMILES notation for 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?

The canonical SMILES for 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide is Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2c1cnn2C.

What is the InChIKey of 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?

The InChIKey is ITUCSIPKTNEFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O2/c1-20-6-7-22(15-27(20)45-31-26-18-37-42(3)29(26)39-28(40-31)23-5-4-8-36-17-23)30(44)38-25-14-21(13-24(16-25)32(33,34)35)19-43-11-9-41(2)10-12-43/h4-8,13-18H,9-12,19H2,1-3H3,(H,38,44).

What are the key properties of 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?

4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide has a molecular weight of 616.65 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 146556093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).