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

C31H29F3N6O2S — CID 146556328

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

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide (PubChem CID 146556328) has the molecular formula C31H29F3N6O2S and a molecular weight of 606.67 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
• PubChem CID: 146556328
• Molecular Formula: C31H29F3N6O2S
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.20
• IUPAC Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccsc2)nc2cc[nH]c12
• InChI: InChI=1S/C31H29F3N6O2S/c1-19-3-4-20(15-26(19)42-30-27-25(7-9-35-27)37-28(38-30)22-8-14-43-18-22)29(41)36-23-6-5-21(24(16-23)31(32,33)34)17-40-12-10-39(2)11-13-40/h3-9,14-16,18,35H,10-13,17H2,1-2H3,(H,36,41)
• InChIKey: QXMCAZZITBGUDS-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
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-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide?

The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide (CID 146556328) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide.

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

The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccsc2)nc2cc[nH]c12.

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

The InChIKey is QXMCAZZITBGUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O2S/c1-19-3-4-20(15-26(19)42-30-27-25(7-9-35-27)37-28(38-30)22-8-14-43-18-22)29(41)36-23-6-5-21(24(16-23)31(32,33)34)17-40-12-10-39(2)11-13-40/h3-9,14-16,18,35H,10-13,17H2,1-2H3,(H,36,41).

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

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide has a molecular weight of 606.67 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 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-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide is sourced from PubChem (CID 146556328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).