4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide

C33H33F3N6OS — CID 146581462

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide (PubChem CID 146581462) has the molecular formula C33H33F3N6OS and a molecular weight of 618.73 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide
• PubChem CID: 146581462
• Molecular Formula: C33H33F3N6OS
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.24
• IUPAC Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Cc1nc(-c2ccsc2)nc2ccn(C)c12
• InChI: InChI=1S/C33H33F3N6OS/c1-21-4-5-22(16-25(21)17-29-30-28(8-10-41(30)3)38-31(39-29)24-9-15-44-20-24)32(43)37-26-7-6-23(27(18-26)33(34,35)36)19-42-13-11-40(2)12-14-42/h4-10,15-16,18,20H,11-14,17,19H2,1-3H3,(H,37,43)
• InChIKey: HGFYHXZWMCSENO-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide?

The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide (CID 146581462) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide.

What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide?

The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Cc1nc(-c2ccsc2)nc2ccn(C)c12.

What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide?

The InChIKey is HGFYHXZWMCSENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6OS/c1-21-4-5-22(16-25(21)17-29-30-28(8-10-41(30)3)38-31(39-29)24-9-15-44-20-24)32(43)37-26-7-6-23(27(18-26)33(34,35)36)19-42-13-11-40(2)12-14-42/h4-10,15-16,18,20H,11-14,17,19H2,1-3H3,(H,37,43).

What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide?

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide has a molecular weight of 618.73 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(5-methyl-2-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)methyl]benzamide is sourced from PubChem (CID 146581462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).