2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide

C30H27ClF3N7O2S — CID 146555951

About 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide

2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide (PubChem CID 146555951) has the molecular formula C30H27ClF3N7O2S and a molecular weight of 642.11 g/mol. Its IUPAC name is 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide
• PubChem CID: 146555951
• Molecular Formula: C30H27ClF3N7O2S
• Molecular Weight: 642.11 g/mol
• Exact Mass: 641.16
• IUPAC Name: 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccsc5)nc5c4ncn5C)ccc3Cl)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H27ClF3N7O2S/c1-39-8-10-41(11-9-39)15-18-3-4-20(13-23(18)30(32,33)34)36-28(42)22-14-21(5-6-24(22)31)43-29-25-27(40(2)17-35-25)37-26(38-29)19-7-12-44-16-19/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,36,42)
• InChIKey: RVDBMOALADDPAQ-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.11
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide?

The IUPAC name of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide (CID 146555951) is 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide.

What is the SMILES notation for 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide?

The canonical SMILES for 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide is CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccsc5)nc5c4ncn5C)ccc3Cl)cc2C(F)(F)F)CC1.

What is the InChIKey of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide?

The InChIKey is RVDBMOALADDPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N7O2S/c1-39-8-10-41(11-9-39)15-18-3-4-20(13-23(18)30(32,33)34)36-28(42)22-14-21(5-6-24(22)31)43-29-25-27(40(2)17-35-25)37-26(38-29)19-7-12-44-16-19/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,36,42).

What are the key properties of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide?

2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide has a molecular weight of 642.11 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide is sourced from PubChem (CID 146555951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).