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

C31H32F3N7O4S — CID 44532945

IUPAC5-N,1-dimethyl-2-N-(4-methylphenyl)-5-N-[2-[3-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(Nc2nc3cc(N(C)c4ccnc(Nc5cccc(CCS(C)(=O)=O)c5)n4)ccc3n2C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N7O2S.C2HF3O2/c1-20-8-10-22(11-9-20)32-29-33-25-19-24(12-13-26(25)36(29)3)35(2)27-14-16-30-28(34-27)31-23-7-5-6-21(18-23)15-17-39(4,37)38;3-2(4,5)1(6)7/h5-14,16,18-19H,15,17H2,1-4H3,(H,32,33)(H,30,31,34);(H,6,7)
InChIKeySEJUEIITVMVBSJ-UHFFFAOYSA-N
MW655.70 g/mol
LogP6.15
Rot. Bonds9

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

5-N,1-dimethyl-2-N-(4-methylphenyl)-5-N-[2-[3-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid (PubChem CID 44532945) has the molecular formula C31H32F3N7O4S and a molecular weight of 655.70 g/mol. Its IUPAC name is 5-N,1-dimethyl-2-N-(4-methylphenyl)-5-N-[2-[3-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-N,1-dimethyl-2-N-(4-methylphenyl)-5-N-[2-[3-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid
PubChem CID44532945
Molecular FormulaC31H32F3N7O4S
Molecular Weight655.70 g/mol
Exact Mass655.22
IUPAC Name5-N,1-dimethyl-2-N-(4-methylphenyl)-5-N-[2-[3-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(Nc2nc3cc(N(C)c4ccnc(Nc5cccc(CCS(C)(=O)=O)c5)n4)ccc3n2C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N7O2S.C2HF3O2/c1-20-8-10-22(11-9-20)32-29-33-25-19-24(12-13-26(25)36(29)3)35(2)27-14-16-30-28(34-27)31-23-7-5-6-21(18-23)15-17-39(4,37)38;3-2(4,5)1(6)7/h5-14,16,18-19H,15,17H2,1-4H3,(H,32,33)(H,30,31,34);(H,6,7)
InChIKeySEJUEIITVMVBSJ-UHFFFAOYSA-N
XLogP6.15
TPSA142.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.70
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-N,1-dimethyl-2-N-(4-methylphenyl)-5-N-[2-[3-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-N,1-dimethyl-2-N-(4-methylphenyl)-5-N-[2-[3-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid (CID 44532945) is 5-N,1-dimethyl-2-N-(4-methylphenyl)-5-N-[2-[3-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-N,1-dimethyl-2-N-(4-methylphenyl)-5-N-[2-[3-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-N,1-dimethyl-2-N-(4-methylphenyl)-5-N-[2-[3-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid is Cc1ccc(Nc2nc3cc(N(C)c4ccnc(Nc5cccc(CCS(C)(=O)=O)c5)n4)ccc3n2C)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-N,1-dimethyl-2-N-(4-methylphenyl)-5-N-[2-[3-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is SEJUEIITVMVBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2S.C2HF3O2/c1-20-8-10-22(11-9-20)32-29-33-25-19-24(12-13-26(25)36(29)3)35(2)27-14-16-30-28(34-27)31-23-7-5-6-21(18-23)15-17-39(4,37)38;3-2(4,5)1(6)7/h5-14,16,18-19H,15,17H2,1-4H3,(H,32,33)(H,30,31,34);(H,6,7).
What are the key properties of 5-N,1-dimethyl-2-N-(4-methylphenyl)-5-N-[2-[3-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid?
5-N,1-dimethyl-2-N-(4-methylphenyl)-5-N-[2-[3-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 655.70 g/mol, XLogP of 6.15, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,1-dimethyl-2-N-(4-methylphenyl)-5-N-[2-[3-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44532945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).