N-(4-fluorophenyl)-1-methyl-5-[[2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine

C31H29FN8O — CID 21037358

IUPACN-(4-fluorophenyl)-1-methyl-5-[[2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine
SMILESCN1CCN(c2ccc3nc(-c4cc(Oc5ccc6c(c5)nc(Nc5ccc(F)cc5)n6C)ccn4)[nH]c3c2)CC1
InChIInChI=1S/C31H29FN8O/c1-38-13-15-40(16-14-38)22-7-9-25-26(17-22)36-30(35-25)28-19-24(11-12-33-28)41-23-8-10-29-27(18-23)37-31(39(29)2)34-21-5-3-20(32)4-6-21/h3-12,17-19H,13-16H2,1-2H3,(H,34,37)(H,35,36)
InChIKeyGPJHCGGKMKMRMQ-UHFFFAOYSA-N
MW548.63 g/mol
LogP5.94
Rot. Bonds6

About N-(4-fluorophenyl)-1-methyl-5-[[2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine

N-(4-fluorophenyl)-1-methyl-5-[[2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine (PubChem CID 21037358) has the molecular formula C31H29FN8O and a molecular weight of 548.63 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-methyl-5-[[2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1-methyl-5-[[2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine
PubChem CID21037358
Molecular FormulaC31H29FN8O
Molecular Weight548.63 g/mol
Exact Mass548.24
IUPAC NameN-(4-fluorophenyl)-1-methyl-5-[[2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine
SMILESCN1CCN(c2ccc3nc(-c4cc(Oc5ccc6c(c5)nc(Nc5ccc(F)cc5)n6C)ccn4)[nH]c3c2)CC1
InChIInChI=1S/C31H29FN8O/c1-38-13-15-40(16-14-38)22-7-9-25-26(17-22)36-30(35-25)28-19-24(11-12-33-28)41-23-8-10-29-27(18-23)37-31(39(29)2)34-21-5-3-20(32)4-6-21/h3-12,17-19H,13-16H2,1-2H3,(H,34,37)(H,35,36)
InChIKeyGPJHCGGKMKMRMQ-UHFFFAOYSA-N
XLogP5.94
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[[2-(6-chloro-1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-[3-(trifluoromethyl)phenyl]benzimidazol-2-amine
CID 22040474
ethane;5-[[2-(1H-imidazol-2-yl)-4-pyridinyl]oxy]-1-methyl-N-phenylbenzimidazol-2-amine
CID 91117791
1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine;sulfuric acid
CID 24788799
9-methyl-3,6-bis[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]carbazole
CID 102218320
5-[[2-(1H-benzimidazol-2-yl)-4-pyridinyl]oxy]-1-methylbenzimidazole
CID 141078961
azane;2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 69083444
2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;tetrahydrate;trihydrochloride
CID 146675206
4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxypyridine-2-carbonitrile
CID 70839088
N-(2,3-dihydro-1H-inden-5-yl)-1-methyl-5-pyridin-4-yloxybenzimidazol-2-amine
CID 142682626
6-(4-methylpiperazin-1-yl)-2-[2-(4-prop-2-ynoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 58160590
N-methyl-4-[1-methyl-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041159
N,N-dimethyl-2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethanamine
CID 155806119

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-1-methyl-5-[[2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine?
The IUPAC name of N-(4-fluorophenyl)-1-methyl-5-[[2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine (CID 21037358) is N-(4-fluorophenyl)-1-methyl-5-[[2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine.
What is the SMILES notation for N-(4-fluorophenyl)-1-methyl-5-[[2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine?
The canonical SMILES for N-(4-fluorophenyl)-1-methyl-5-[[2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine is CN1CCN(c2ccc3nc(-c4cc(Oc5ccc6c(c5)nc(Nc5ccc(F)cc5)n6C)ccn4)[nH]c3c2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-1-methyl-5-[[2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine?
The InChIKey is GPJHCGGKMKMRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN8O/c1-38-13-15-40(16-14-38)22-7-9-25-26(17-22)36-30(35-25)28-19-24(11-12-33-28)41-23-8-10-29-27(18-23)37-31(39(29)2)34-21-5-3-20(32)4-6-21/h3-12,17-19H,13-16H2,1-2H3,(H,34,37)(H,35,36).
What are the key properties of N-(4-fluorophenyl)-1-methyl-5-[[2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine?
N-(4-fluorophenyl)-1-methyl-5-[[2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine has a molecular weight of 548.63 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1-methyl-5-[[2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine is sourced from PubChem (CID 21037358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).