3-(6-anilino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C33H33F3N8O2 — CID 146556266

About 3-(6-anilino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-(6-anilino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146556266) has the molecular formula C33H33F3N8O2 and a molecular weight of 630.68 g/mol. Its IUPAC name is 3-(6-anilino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(6-anilino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146556266
• Molecular Formula: C33H33F3N8O2
• Molecular Weight: 630.68 g/mol
• Exact Mass: 630.27
• IUPAC Name: 3-(6-anilino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(Nc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C33H33F3N8O2/c1-21-9-10-22(30(45)38-25-12-11-23(27(18-25)33(34,35)36)20-44-15-13-42(2)14-16-44)17-28(21)46-31-26-19-37-43(3)29(26)40-32(41-31)39-24-7-5-4-6-8-24/h4-12,17-19H,13-16,20H2,1-3H3,(H,38,45)(H,39,40,41)
• InChIKey: SWFSNLWGECQSQX-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.68
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(6-anilino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-(6-anilino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146556266) is 3-(6-anilino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-(6-anilino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-(6-anilino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(Nc2ccccc2)nc2c1cnn2C.

What is the InChIKey of 3-(6-anilino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is SWFSNLWGECQSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O2/c1-21-9-10-22(30(45)38-25-12-11-23(27(18-25)33(34,35)36)20-44-15-13-42(2)14-16-44)17-28(21)46-31-26-19-37-43(3)29(26)40-32(41-31)39-24-7-5-4-6-8-24/h4-12,17-19H,13-16,20H2,1-3H3,(H,38,45)(H,39,40,41).

What are the key properties of 3-(6-anilino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-(6-anilino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 630.68 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-anilino-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146556266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).