2-N-(2-fluoro-4-methylphenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine

C28H28FN7O2S — CID 69266002

IUPAC2-N-(2-fluoro-4-methylphenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
SMILESCc1ccc(Nc2nc3cc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)ccc3n2C)c(F)c1
InChIInChI=1S/C28H28FN7O2S/c1-18-5-11-23(22(29)15-18)32-28-33-24-16-21(10-12-25(24)36(28)3)35(2)26-13-14-30-27(34-26)31-20-8-6-19(7-9-20)17-39(4,37)38/h5-16H,17H2,1-4H3,(H,32,33)(H,30,31,34)
InChIKeyHALUPUJTNMXRFM-UHFFFAOYSA-N
MW545.64 g/mol
LogP5.61
Rot. Bonds8

About 2-N-(2-fluoro-4-methylphenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine

2-N-(2-fluoro-4-methylphenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine (PubChem CID 69266002) has the molecular formula C28H28FN7O2S and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-N-(2-fluoro-4-methylphenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(2-fluoro-4-methylphenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
PubChem CID69266002
Molecular FormulaC28H28FN7O2S
Molecular Weight545.64 g/mol
Exact Mass545.20
IUPAC Name2-N-(2-fluoro-4-methylphenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
SMILESCc1ccc(Nc2nc3cc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)ccc3n2C)c(F)c1
InChIInChI=1S/C28H28FN7O2S/c1-18-5-11-23(22(29)15-18)32-28-33-24-16-21(10-12-25(24)36(28)3)35(2)26-13-14-30-27(34-26)31-20-8-6-19(7-9-20)17-39(4,37)38/h5-16H,17H2,1-4H3,(H,32,33)(H,30,31,34)
InChIKeyHALUPUJTNMXRFM-UHFFFAOYSA-N
XLogP5.61
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-(2-fluoro-4-methylphenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-fluoro-4-methylphenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
The IUPAC name of 2-N-(2-fluoro-4-methylphenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine (CID 69266002) is 2-N-(2-fluoro-4-methylphenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine.
What is the SMILES notation for 2-N-(2-fluoro-4-methylphenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
The canonical SMILES for 2-N-(2-fluoro-4-methylphenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine is Cc1ccc(Nc2nc3cc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)ccc3n2C)c(F)c1.
What is the InChIKey of 2-N-(2-fluoro-4-methylphenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
The InChIKey is HALUPUJTNMXRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2S/c1-18-5-11-23(22(29)15-18)32-28-33-24-16-21(10-12-25(24)36(28)3)35(2)26-13-14-30-27(34-26)31-20-8-6-19(7-9-20)17-39(4,37)38/h5-16H,17H2,1-4H3,(H,32,33)(H,30,31,34).
What are the key properties of 2-N-(2-fluoro-4-methylphenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
2-N-(2-fluoro-4-methylphenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine has a molecular weight of 545.64 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-fluoro-4-methylphenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine is sourced from PubChem (CID 69266002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).