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

C27H30N8O3S — CID 44536881

IUPAC2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
SMILESCn1c(Nc2cc(C(C)(C)C)on2)nc2cc(Nc3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)ccc21
InChIInChI=1S/C27H30N8O3S/c1-27(2,3)22-15-24(34-38-22)33-26-31-20-14-19(9-10-21(20)35(26)4)29-23-11-12-28-25(32-23)30-18-8-6-7-17(13-18)16-39(5,36)37/h6-15H,16H2,1-5H3,(H,31,33,34)(H2,28,29,30,32)
InChIKeyLMABTRIYPBDTMI-UHFFFAOYSA-N
MW546.66 g/mol
LogP5.42
Rot. Bonds8

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

2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine (PubChem CID 44536881) 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-[3-(methylsulfonylmethyl)anilino]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-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
PubChem CID44536881
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-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
SMILESCn1c(Nc2cc(C(C)(C)C)on2)nc2cc(Nc3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)ccc21
InChIInChI=1S/C27H30N8O3S/c1-27(2,3)22-15-24(34-38-22)33-26-31-20-14-19(9-10-21(20)35(26)4)29-23-11-12-28-25(32-23)30-18-8-6-7-17(13-18)16-39(5,36)37/h6-15H,16H2,1-5H3,(H,31,33,34)(H2,28,29,30,32)
InChIKeyLMABTRIYPBDTMI-UHFFFAOYSA-N
XLogP5.42
TPSA139.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 55.42
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-[3-(methylsulfonylmethyl)anilino]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-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine (CID 44536881) is 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-[3-(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)-1-methyl-5-N-[2-[3-(methylsulfonylmethyl)anilino]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-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine is Cn1c(Nc2cc(C(C)(C)C)on2)nc2cc(Nc3ccnc(Nc4cccc(CS(C)(=O)=O)c4)n3)ccc21.
What is the InChIKey of 2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
The InChIKey is LMABTRIYPBDTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3S/c1-27(2,3)22-15-24(34-38-22)33-26-31-20-14-19(9-10-21(20)35(26)4)29-23-11-12-28-25(32-23)30-18-8-6-7-17(13-18)16-39(5,36)37/h6-15H,16H2,1-5H3,(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-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
2-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-methyl-5-N-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine has a molecular weight of 546.66 g/mol, XLogP of 5.42, 8 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-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine is sourced from PubChem (CID 44536881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).