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)oxybenzamide

C32H31F3N6O2S — CID 146556608

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)oxybenzamide

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)oxybenzamide (PubChem CID 146556608) has the molecular formula C32H31F3N6O2S and a molecular weight of 620.70 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)oxybenzamide.

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)oxybenzamide
• PubChem CID: 146556608
• Molecular Formula: C32H31F3N6O2S
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.22
• 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)oxybenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccsc2)nc2ccn(C)c12
• InChI: InChI=1S/C32H31F3N6O2S/c1-20-4-5-21(16-27(20)43-31-28-26(8-10-40(28)3)37-29(38-31)23-9-15-44-19-23)30(42)36-24-7-6-22(25(17-24)32(33,34)35)18-41-13-11-39(2)12-14-41/h4-10,15-17,19H,11-14,18H2,1-3H3,(H,36,42)
• InChIKey: VMFSSKFCTBSJLB-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)oxybenzamide?

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)oxybenzamide (CID 146556608) 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)oxybenzamide.

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)oxybenzamide?

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)oxybenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-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)oxybenzamide?

The InChIKey is VMFSSKFCTBSJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O2S/c1-20-4-5-21(16-27(20)43-31-28-26(8-10-40(28)3)37-29(38-31)23-9-15-44-19-23)30(42)36-24-7-6-22(25(17-24)32(33,34)35)18-41-13-11-39(2)12-14-41/h4-10,15-17,19H,11-14,18H2,1-3H3,(H,36,42).

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)oxybenzamide?

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)oxybenzamide has a molecular weight of 620.70 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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)oxybenzamide is sourced from PubChem (CID 146556608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).