2-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine

C28H32N8O3S — CID 44536880

About 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine

2-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine (PubChem CID 44536880) has the molecular formula C28H32N8O3S and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine.

Molecular Properties

• Compound Name: 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
• PubChem CID: 44536880
• Molecular Formula: C28H32N8O3S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.23
• IUPAC Name: 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
• SMILES: CN(c1ccc2c(c1)nc(Nc1cc(C(C)(C)C)on1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1
• InChI: InChI=1S/C28H32N8O3S/c1-28(2,3)23-16-24(34-39-23)32-27-31-21-15-20(11-12-22(21)36(27)5)35(4)25-13-14-29-26(33-25)30-19-9-7-18(8-10-19)17-40(6,37)38/h7-16H,17H2,1-6H3,(H,29,30,33)(H,31,32,34)
• InChIKey: ATLBYRJSBYXWMY-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 131.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?

The IUPAC name of 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine (CID 44536880) is 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-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-(5-tert-butyl-1,2-oxazol-3-yl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?

The canonical SMILES for 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine is CN(c1ccc2c(c1)nc(Nc1cc(C(C)(C)C)on1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1.

What is the InChIKey of 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?

The InChIKey is ATLBYRJSBYXWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O3S/c1-28(2,3)23-16-24(34-39-23)32-27-31-21-15-20(11-12-22(21)36(27)5)35(4)25-13-14-29-26(33-25)30-19-9-7-18(8-10-19)17-40(6,37)38/h7-16H,17H2,1-6H3,(H,29,30,33)(H,31,32,34).

What are the key properties of 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?

2-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine has a molecular weight of 560.68 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine is sourced from PubChem (CID 44536880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).