2-(3,4-dimethoxyphenyl)-6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

C30H28N8O2 — CID 90682044

IUPAC2-(3,4-dimethoxyphenyl)-6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(c7ncccn7)CC6)cc5[nH]4)cc3[nH]2)cc1OC
InChIInChI=1S/C30H28N8O2/c1-39-26-9-5-20(17-27(26)40-2)29-33-22-7-4-19(16-24(22)35-29)28-34-23-8-6-21(18-25(23)36-28)37-12-14-38(15-13-37)30-31-10-3-11-32-30/h3-11,16-18H,12-15H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyKPFBXLSZRCTESJ-UHFFFAOYSA-N
MW532.61 g/mol
LogP4.91
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

2-(3,4-dimethoxyphenyl)-6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole (PubChem CID 90682044) has the molecular formula C30H28N8O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
PubChem CID90682044
Molecular FormulaC30H28N8O2
Molecular Weight532.61 g/mol
Exact Mass532.23
IUPAC Name2-(3,4-dimethoxyphenyl)-6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(c7ncccn7)CC6)cc5[nH]4)cc3[nH]2)cc1OC
InChIInChI=1S/C30H28N8O2/c1-39-26-9-5-20(17-27(26)40-2)29-33-22-7-4-19(16-24(22)35-29)28-34-23-8-6-21(18-25(23)36-28)37-12-14-38(15-13-37)30-31-10-3-11-32-30/h3-11,16-18H,12-15H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyKPFBXLSZRCTESJ-UHFFFAOYSA-N
XLogP4.91
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Bisbenzimide
CID 1464
6-(3,4-dimethoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538783
2-(1H-indol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
CID 122195227
2-(1H-indol-6-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
CID 122195228
2-[(E)-2-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethenyl]-N,N-dimethylquinazolin-4-amine
CID 46178283
1-[3-(3-fluoro-5-methoxyphenyl)-5-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 118057812
Hoe 32021
CID 10071840
Bisbenzimide ethoxide trihydrochloride
CID 16760503
6-(4-methyl-1-piperazinyl)-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
CID 1477780
N-[(3,4-dimethoxyphenyl)methyl]-1-phenylbenzimidazol-5-amine
CID 1349681
1-[3-(3,5-dimethoxyphenyl)-5-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 164622117
(3,4-Dimethoxy-benzyl)-(1,2-dimethyl-1H-benzoimidazol-5-yl)-amine
CID 763669

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole (CID 90682044) is 2-(3,4-dimethoxyphenyl)-6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole is COc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(c7ncccn7)CC6)cc5[nH]4)cc3[nH]2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The InChIKey is KPFBXLSZRCTESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O2/c1-39-26-9-5-20(17-27(26)40-2)29-33-22-7-4-19(16-24(22)35-29)28-34-23-8-6-21(18-25(23)36-28)37-12-14-38(15-13-37)30-31-10-3-11-32-30/h3-11,16-18H,12-15H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of 2-(3,4-dimethoxyphenyl)-6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
2-(3,4-dimethoxyphenyl)-6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole has a molecular weight of 532.61 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole is sourced from PubChem (CID 90682044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).