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

C33H31ClF3N7O2 — CID 146556257

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

3-[6-(3-chlorophenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146556257) has the molecular formula C33H31ClF3N7O2 and a molecular weight of 650.11 g/mol. Its IUPAC name is 3-[6-(3-chlorophenyl)-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-(3-chlorophenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146556257
• Molecular Formula: C33H31ClF3N7O2
• Molecular Weight: 650.11 g/mol
• Exact Mass: 649.22
• IUPAC Name: 3-[6-(3-chlorophenyl)-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(-c2cccc(Cl)c2)nc2c1cnn2C
• InChI: InChI=1S/C33H31ClF3N7O2/c1-20-7-8-22(31(45)39-25-10-9-23(27(17-25)33(35,36)37)19-44-13-11-42(2)12-14-44)16-28(20)46-32-26-18-38-43(3)30(26)40-29(41-32)21-5-4-6-24(34)15-21/h4-10,15-18H,11-14,19H2,1-3H3,(H,39,45)
• InChIKey: VBAVUWNMRULNEL-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.11
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-chlorophenyl)-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-(3-chlorophenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146556257) is 3-[6-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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(-c2cccc(Cl)c2)nc2c1cnn2C.

What is the InChIKey of 3-[6-(3-chlorophenyl)-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 VBAVUWNMRULNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N7O2/c1-20-7-8-22(31(45)39-25-10-9-23(27(17-25)33(35,36)37)19-44-13-11-42(2)12-14-44)16-28(20)46-32-26-18-38-43(3)30(26)40-29(41-32)21-5-4-6-24(34)15-21/h4-10,15-18H,11-14,19H2,1-3H3,(H,39,45).

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

3-[6-(3-chlorophenyl)-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 650.11 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(3-chlorophenyl)-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 146556257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).