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

C31H29F3N6O2S — CID 146556209

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

4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 146556209) has the molecular formula C31H29F3N6O2S and a molecular weight of 606.67 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146556209
• Molecular Formula: C31H29F3N6O2S
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.20
• IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(Oc2nc(-c3ccsc3)nc3cc[nH]c23)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C31H29F3N6O2S/c1-19-3-6-23(42-30-27-25(7-9-35-27)36-28(38-30)22-8-14-43-18-22)16-26(19)37-29(41)20-4-5-21(24(15-20)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,37,41)
• InChIKey: KCGCUAFQWURQNJ-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-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide (CID 146556209) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(Oc2nc(-c3ccsc3)nc3cc[nH]c23)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.

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

The InChIKey is KCGCUAFQWURQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O2S/c1-19-3-6-23(42-30-27-25(7-9-35-27)36-28(38-30)22-8-14-43-18-22)16-26(19)37-29(41)20-4-5-21(24(15-20)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,37,41).

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

4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)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-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(2-thiophen-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146556209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).