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

C32H31F3N8O2 — CID 146555620

About 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide

2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 146555620) has the molecular formula C32H31F3N8O2 and a molecular weight of 616.65 g/mol. Its IUPAC name is 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
• PubChem CID: 146555620
• Molecular Formula: C32H31F3N8O2
• Molecular Weight: 616.65 g/mol
• Exact Mass: 616.25
• IUPAC Name: 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
• SMILES: Cc1ccc(Oc2nc(-c3cccnc3)nc3c2cnn3C)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H31F3N8O2/c1-20-6-9-24(45-31-26-18-37-42(3)29(26)39-28(40-31)21-5-4-10-36-17-21)16-25(20)30(44)38-23-8-7-22(27(15-23)32(33,34)35)19-43-13-11-41(2)12-14-43/h4-10,15-18H,11-14,19H2,1-3H3,(H,38,44)
• InChIKey: WTAHDSOGBRHHLL-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 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?

The IUPAC name of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide (CID 146555620) is 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide.

What is the SMILES notation for 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?

The canonical SMILES for 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide is Cc1ccc(Oc2nc(-c3cccnc3)nc3c2cnn3C)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.

What is the InChIKey of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?

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

What are the key properties of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide?

2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(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 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 146555620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).