N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide

C33H31F3N6O2S — CID 118706750

About N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide

N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 118706750) has the molecular formula C33H31F3N6O2S and a molecular weight of 632.71 g/mol. Its IUPAC name is N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 118706750
• Molecular Formula: C33H31F3N6O2S
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.22
• IUPAC Name: N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide
• SMILES: Cc1ccc(CN2CCN(C)CC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3sccc3n2)cc1
• InChI: InChI=1S/C33H31F3N6O2S/c1-21-3-4-22(20-42-16-14-41(2)15-17-42)19-28(21)38-31(43)24-5-9-25(10-6-24)37-32-39-27-13-18-45-30(27)29(40-32)23-7-11-26(12-8-23)44-33(34,35)36/h3-13,18-19H,14-17,20H2,1-2H3,(H,38,43)(H,37,39,40)
• InChIKey: RVKXWGDWMZKABF-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide (CID 118706750) is N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide.

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

The canonical SMILES for N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide is Cc1ccc(CN2CCN(C)CC2)cc1NC(=O)c1ccc(Nc2nc(-c3ccc(OC(F)(F)F)cc3)c3sccc3n2)cc1.

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

The InChIKey is RVKXWGDWMZKABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O2S/c1-21-3-4-22(20-42-16-14-41(2)15-17-42)19-28(21)38-31(43)24-5-9-25(10-6-24)37-32-39-27-13-18-45-30(27)29(40-32)23-7-11-26(12-8-23)44-33(34,35)36/h3-13,18-19H,14-17,20H2,1-2H3,(H,38,43)(H,37,39,40).

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

N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 632.71 g/mol, XLogP of 7.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 118706750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).