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

C33H32F3N7O3 — CID 146556253

About 3-[6-(3-hydroxyphenyl)-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-hydroxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146556253) has the molecular formula C33H32F3N7O3 and a molecular weight of 631.66 g/mol. Its IUPAC name is 3-[6-(3-hydroxyphenyl)-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-hydroxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 146556253
• Molecular Formula: C33H32F3N7O3
• Molecular Weight: 631.66 g/mol
• Exact Mass: 631.25
• IUPAC Name: 3-[6-(3-hydroxyphenyl)-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(O)c2)nc2c1cnn2C
• InChI: InChI=1S/C33H32F3N7O3/c1-20-7-8-22(31(45)38-24-10-9-23(27(17-24)33(34,35)36)19-43-13-11-41(2)12-14-43)16-28(20)46-32-26-18-37-42(3)30(26)39-29(40-32)21-5-4-6-25(44)15-21/h4-10,15-18,44H,11-14,19H2,1-3H3,(H,38,45)
• InChIKey: PPUDVCBHUGQWEZ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 108.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.66
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-hydroxyphenyl)-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-hydroxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146556253) is 3-[6-(3-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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(O)c2)nc2c1cnn2C.

What is the InChIKey of 3-[6-(3-hydroxyphenyl)-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 PPUDVCBHUGQWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O3/c1-20-7-8-22(31(45)38-24-10-9-23(27(17-24)33(34,35)36)19-43-13-11-41(2)12-14-43)16-28(20)46-32-26-18-37-42(3)30(26)39-29(40-32)21-5-4-6-25(44)15-21/h4-10,15-18,44H,11-14,19H2,1-3H3,(H,38,45).

What are the key properties of 3-[6-(3-hydroxyphenyl)-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-hydroxyphenyl)-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 631.66 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(3-hydroxyphenyl)-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 146556253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).