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

C31H30F3N7O2S — CID 146556195

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

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-thiophen-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 146556195) has the molecular formula C31H30F3N7O2S and a molecular weight of 621.69 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-thiophen-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-thiophen-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
• PubChem CID: 146556195
• Molecular Formula: C31H30F3N7O2S
• Molecular Weight: 621.69 g/mol
• Exact Mass: 621.21
• IUPAC Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-thiophen-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccsc2)nc2c1cnn2C
• InChI: InChI=1S/C31H30F3N7O2S/c1-19-4-5-20(14-26(19)43-30-24-16-35-40(3)28(24)37-27(38-30)22-8-13-44-18-22)29(42)36-23-7-6-21(25(15-23)31(32,33)34)17-41-11-9-39(2)10-12-41/h4-8,13-16,18H,9-12,17H2,1-3H3,(H,36,42)
• InChIKey: WQDDJZVURAIUKJ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 88.41 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	621.69
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-thiophen-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide (CID 146556195) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-thiophen-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide.

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

The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-thiophen-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccsc2)nc2c1cnn2C.

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

The InChIKey is WQDDJZVURAIUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O2S/c1-19-4-5-20(14-26(19)43-30-24-16-35-40(3)28(24)37-27(38-30)22-8-13-44-18-22)29(42)36-23-7-6-21(25(15-23)31(32,33)34)17-41-11-9-39(2)10-12-41/h4-8,13-16,18H,9-12,17H2,1-3H3,(H,36,42).

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

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-thiophen-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide has a molecular weight of 621.69 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-thiophen-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 146556195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).