2-N-(4-methoxyphenyl)-5-N,1-dimethyl-4-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid

C31H32F3N7O5S — CID 69265926

About 2-N-(4-methoxyphenyl)-5-N,1-dimethyl-4-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid

2-N-(4-methoxyphenyl)-5-N,1-dimethyl-4-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid (PubChem CID 69265926) has the molecular formula C31H32F3N7O5S and a molecular weight of 671.70 g/mol. Its IUPAC name is 2-N-(4-methoxyphenyl)-5-N,1-dimethyl-4-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-N-(4-methoxyphenyl)-5-N,1-dimethyl-4-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 69265926
• Molecular Formula: C31H32F3N7O5S
• Molecular Weight: 671.70 g/mol
• Exact Mass: 671.21
• IUPAC Name: 2-N-(4-methoxyphenyl)-5-N,1-dimethyl-4-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid
• SMILES: CNc1ccc2c(nc(Nc3ccc(OC)cc3)n2C)c1-c1ccnc(Nc2cccc(C(C)S(C)(=O)=O)c2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H31N7O3S.C2HF3O2/c1-18(40(5,37)38)19-7-6-8-21(17-19)32-28-31-16-15-24(34-28)26-23(30-2)13-14-25-27(26)35-29(36(25)3)33-20-9-11-22(39-4)12-10-20;3-2(4,5)1(6)7/h6-18,30H,1-5H3,(H,33,35)(H,31,32,34);(H,6,7)
• InChIKey: UONYTESPGIUMTB-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 160.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.70
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methoxyphenyl)-5-N,1-dimethyl-4-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-N-(4-methoxyphenyl)-5-N,1-dimethyl-4-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid (CID 69265926) is 2-N-(4-methoxyphenyl)-5-N,1-dimethyl-4-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-N-(4-methoxyphenyl)-5-N,1-dimethyl-4-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-N-(4-methoxyphenyl)-5-N,1-dimethyl-4-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid is CNc1ccc2c(nc(Nc3ccc(OC)cc3)n2C)c1-c1ccnc(Nc2cccc(C(C)S(C)(=O)=O)c2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-N-(4-methoxyphenyl)-5-N,1-dimethyl-4-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is UONYTESPGIUMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3S.C2HF3O2/c1-18(40(5,37)38)19-7-6-8-21(17-19)32-28-31-16-15-24(34-28)26-23(30-2)13-14-25-27(26)35-29(36(25)3)33-20-9-11-22(39-4)12-10-20;3-2(4,5)1(6)7/h6-18,30H,1-5H3,(H,33,35)(H,31,32,34);(H,6,7).

What are the key properties of 2-N-(4-methoxyphenyl)-5-N,1-dimethyl-4-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid?

2-N-(4-methoxyphenyl)-5-N,1-dimethyl-4-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 671.70 g/mol, XLogP of 6.31, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(4-methoxyphenyl)-5-N,1-dimethyl-4-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69265926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).