N-(5-tert-butyl-2-fluorophenyl)-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine

C33H31FN6O — CID 142694476

IUPACN-(5-tert-butyl-2-fluorophenyl)-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine
SMILESCc1c(-c2ccccc2)ncn1-c1cc(Oc2ccc3c(c2)nc(Nc2cc(C(C)(C)C)ccc2F)n3C)ccn1
InChIInChI=1S/C33H31FN6O/c1-21-31(22-9-7-6-8-10-22)36-20-40(21)30-19-25(15-16-35-30)41-24-12-14-29-28(18-24)38-32(39(29)5)37-27-17-23(33(2,3)4)11-13-26(27)34/h6-20H,1-5H3,(H,37,38)
InChIKeyURYYBSNEBQYEJU-UHFFFAOYSA-N
MW546.65 g/mol
LogP8.10
Rot. Bonds6

About N-(5-tert-butyl-2-fluorophenyl)-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine

N-(5-tert-butyl-2-fluorophenyl)-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine (PubChem CID 142694476) has the molecular formula C33H31FN6O and a molecular weight of 546.65 g/mol. Its IUPAC name is N-(5-tert-butyl-2-fluorophenyl)-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine.

Molecular Properties

Compound NameN-(5-tert-butyl-2-fluorophenyl)-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine
PubChem CID142694476
Molecular FormulaC33H31FN6O
Molecular Weight546.65 g/mol
Exact Mass546.25
IUPAC NameN-(5-tert-butyl-2-fluorophenyl)-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine
SMILESCc1c(-c2ccccc2)ncn1-c1cc(Oc2ccc3c(c2)nc(Nc2cc(C(C)(C)C)ccc2F)n3C)ccn1
InChIInChI=1S/C33H31FN6O/c1-21-31(22-9-7-6-8-10-22)36-20-40(21)30-19-25(15-16-35-30)41-24-12-14-29-28(18-24)38-32(39(29)5)37-27-17-23(33(2,3)4)11-13-26(27)34/h6-20H,1-5H3,(H,37,38)
InChIKeyURYYBSNEBQYEJU-UHFFFAOYSA-N
XLogP8.10
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 59790212
4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
CID 22040909
N-[4-[2-(2-fluoro-5-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(propan-2-ylamino)acetamide
CID 59790041
1-[ethyl(propyl)amino]-3-[4-[2-(2-fluoro-5-methylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 160688053
4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen
CID 159824014
(2S)-1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]pyrrolidine-2-carboxamide
CID 69004844
5-[(2-amino-4-pyridinyl)oxy]-N-(4-chlorophenyl)-1-methylbenzimidazol-2-amine
CID 69290969
methyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate
CID 162200780
tert-butyl 4-[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylate
CID 21037368
ethane;5-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-phenylbenzimidazol-2-amine
CID 91117791
4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carbaldehyde
CID 91351416
N-[4-[2-(2-fluoro-5-pyridin-4-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide
CID 59790072

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-fluorophenyl)-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine?
The IUPAC name of N-(5-tert-butyl-2-fluorophenyl)-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine (CID 142694476) is N-(5-tert-butyl-2-fluorophenyl)-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine.
What is the SMILES notation for N-(5-tert-butyl-2-fluorophenyl)-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine?
The canonical SMILES for N-(5-tert-butyl-2-fluorophenyl)-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine is Cc1c(-c2ccccc2)ncn1-c1cc(Oc2ccc3c(c2)nc(Nc2cc(C(C)(C)C)ccc2F)n3C)ccn1.
What is the InChIKey of N-(5-tert-butyl-2-fluorophenyl)-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine?
The InChIKey is URYYBSNEBQYEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O/c1-21-31(22-9-7-6-8-10-22)36-20-40(21)30-19-25(15-16-35-30)41-24-12-14-29-28(18-24)38-32(39(29)5)37-27-17-23(33(2,3)4)11-13-26(27)34/h6-20H,1-5H3,(H,37,38).
What are the key properties of N-(5-tert-butyl-2-fluorophenyl)-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine?
N-(5-tert-butyl-2-fluorophenyl)-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine has a molecular weight of 546.65 g/mol, XLogP of 8.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-fluorophenyl)-1-methyl-5-[[2-(5-methyl-4-phenylimidazol-1-yl)-4-pyridinyl]oxy]benzimidazol-2-amine is sourced from PubChem (CID 142694476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).