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

C27H30N8O3S — CID 44536876

IUPAC2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine
SMILESCc1ccc(Nc2nccc(Nc3ccc4c(c3)nc(Nc3cc(C(C)(C)C)on3)n4C)n2)cc1S(C)(=O)=O
InChIInChI=1S/C27H30N8O3S/c1-16-7-8-18(14-21(16)39(6,36)37)30-25-28-12-11-23(32-25)29-17-9-10-20-19(13-17)31-26(35(20)5)33-24-15-22(38-34-24)27(2,3)4/h7-15H,1-6H3,(H,31,33,34)(H2,28,29,30,32)
InChIKeyTVQOKORJECSXIC-UHFFFAOYSA-N
MW546.66 g/mol
LogP5.59
Rot. Bonds7

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

2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine (PubChem CID 44536876) has the molecular formula C27H30N8O3S and a molecular weight of 546.66 g/mol. Its IUPAC name is 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine
PubChem CID44536876
Molecular FormulaC27H30N8O3S
Molecular Weight546.66 g/mol
Exact Mass546.22
IUPAC Name2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine
SMILESCc1ccc(Nc2nccc(Nc3ccc4c(c3)nc(Nc3cc(C(C)(C)C)on3)n4C)n2)cc1S(C)(=O)=O
InChIInChI=1S/C27H30N8O3S/c1-16-7-8-18(14-21(16)39(6,36)37)30-25-28-12-11-23(32-25)29-17-9-10-20-19(13-17)31-26(35(20)5)33-24-15-22(38-34-24)27(2,3)4/h7-15H,1-6H3,(H,31,33,34)(H2,28,29,30,32)
InChIKeyTVQOKORJECSXIC-UHFFFAOYSA-N
XLogP5.59
TPSA139.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)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-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine (CID 44536876) is 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)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-(4-methyl-3-methylsulfonylanilino)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-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine is Cc1ccc(Nc2nccc(Nc3ccc4c(c3)nc(Nc3cc(C(C)(C)C)on3)n4C)n2)cc1S(C)(=O)=O.
What is the InChIKey of 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine?
The InChIKey is TVQOKORJECSXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3S/c1-16-7-8-18(14-21(16)39(6,36)37)30-25-28-12-11-23(32-25)29-17-9-10-20-19(13-17)31-26(35(20)5)33-24-15-22(38-34-24)27(2,3)4/h7-15H,1-6H3,(H,31,33,34)(H2,28,29,30,32).
What are the key properties of 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine?
2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine has a molecular weight of 546.66 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 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)-1-methyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]benzimidazole-2,5-diamine is sourced from PubChem (CID 44536876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).