5-[[2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine

C30H27FN6O — CID 22040469

IUPAC5-[[2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine
SMILESCn1c(Nc2ccc(F)cc2)nc2cc(Oc3ccnc(-c4nc5ccc(C(C)(C)C)cc5[nH]4)c3)ccc21
InChIInChI=1S/C30H27FN6O/c1-30(2,3)18-5-11-23-24(15-18)35-28(34-23)26-17-22(13-14-32-26)38-21-10-12-27-25(16-21)36-29(37(27)4)33-20-8-6-19(31)7-9-20/h5-17H,1-4H3,(H,33,36)(H,34,35)
InChIKeyILKVBYFPRYPMNK-UHFFFAOYSA-N
MW506.59 g/mol
LogP7.48
Rot. Bonds5

About 5-[[2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine

5-[[2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine (PubChem CID 22040469) has the molecular formula C30H27FN6O and a molecular weight of 506.59 g/mol. Its IUPAC name is 5-[[2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine.

Molecular Properties

Compound Name5-[[2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine
PubChem CID22040469
Molecular FormulaC30H27FN6O
Molecular Weight506.59 g/mol
Exact Mass506.22
IUPAC Name5-[[2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine
SMILESCn1c(Nc2ccc(F)cc2)nc2cc(Oc3ccnc(-c4nc5ccc(C(C)(C)C)cc5[nH]4)c3)ccc21
InChIInChI=1S/C30H27FN6O/c1-30(2,3)18-5-11-23-24(15-18)35-28(34-23)26-17-22(13-14-32-26)38-21-10-12-27-25(16-21)36-29(37(27)4)33-20-8-6-19(31)7-9-20/h5-17H,1-4H3,(H,33,36)(H,34,35)
InChIKeyILKVBYFPRYPMNK-UHFFFAOYSA-N
XLogP7.48
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine?
The IUPAC name of 5-[[2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine (CID 22040469) is 5-[[2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine.
What is the SMILES notation for 5-[[2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine?
The canonical SMILES for 5-[[2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine is Cn1c(Nc2ccc(F)cc2)nc2cc(Oc3ccnc(-c4nc5ccc(C(C)(C)C)cc5[nH]4)c3)ccc21.
What is the InChIKey of 5-[[2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine?
The InChIKey is ILKVBYFPRYPMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O/c1-30(2,3)18-5-11-23-24(15-18)35-28(34-23)26-17-22(13-14-32-26)38-21-10-12-27-25(16-21)36-29(37(27)4)33-20-8-6-19(31)7-9-20/h5-17H,1-4H3,(H,33,36)(H,34,35).
What are the key properties of 5-[[2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine?
5-[[2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine has a molecular weight of 506.59 g/mol, XLogP of 7.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-N-(4-fluorophenyl)-1-methylbenzimidazol-2-amine is sourced from PubChem (CID 22040469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).