2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine

C29H33N9O4S — CID 44526736

About 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine

2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine (PubChem CID 44526736) has the molecular formula C29H33N9O4S and a molecular weight of 603.71 g/mol. Its IUPAC name is 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine.

Molecular Properties

• Compound Name: 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine
• PubChem CID: 44526736
• Molecular Formula: C29H33N9O4S
• Molecular Weight: 603.71 g/mol
• Exact Mass: 603.24
• IUPAC Name: 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine
• SMILES: Cn1c(Nc2cc(C(C)(C)C)on2)nc2cc(Nc3ccnc(Nc4cccc(S(=O)(=O)N5CCOCC5)c4)n3)ccc21
• InChI: InChI=1S/C29H33N9O4S/c1-29(2,3)24-18-26(36-42-24)35-28-33-22-17-20(8-9-23(22)37(28)4)31-25-10-11-30-27(34-25)32-19-6-5-7-21(16-19)43(39,40)38-12-14-41-15-13-38/h5-11,16-18H,12-15H2,1-4H3,(H,33,35,36)(H2,30,31,32,34)
• InChIKey: BKJOJFMMSCWEIX-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 152.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.71
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine (CID 44526736) is 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine.

What is the SMILES notation for 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine?

The canonical SMILES for 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine is Cn1c(Nc2cc(C(C)(C)C)on2)nc2cc(Nc3ccnc(Nc4cccc(S(=O)(=O)N5CCOCC5)c4)n3)ccc21.

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

The InChIKey is BKJOJFMMSCWEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O4S/c1-29(2,3)24-18-26(36-42-24)35-28-33-22-17-20(8-9-23(22)37(28)4)31-25-10-11-30-27(34-25)32-19-6-5-7-21(16-19)43(39,40)38-12-14-41-15-13-38/h5-11,16-18H,12-15H2,1-4H3,(H,33,35,36)(H2,30,31,32,34).

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

2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine has a molecular weight of 603.71 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine is sourced from PubChem (CID 44526736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).