(2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone

C26H36BrN5O2Si — CID 87342961

IUPAC(2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone
SMILESCN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(Br)c4)n(COCC[Si](C)(C)C)c3c2)CC1
InChIInChI=1S/C26H36BrN5O2Si/c1-30(2)20-9-12-31(13-10-20)21-6-7-22-23(17-21)32(18-34-14-15-35(3,4)5)26(29-22)25(33)19-8-11-28-24(27)16-19/h6-8,11,16-17,20H,9-10,12-15,18H2,1-5H3
InChIKeyCHQCYZZBSPXBAT-UHFFFAOYSA-N
MW558.60 g/mol
LogP5.27
Rot. Bonds9

About (2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone

(2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone (PubChem CID 87342961) has the molecular formula C26H36BrN5O2Si and a molecular weight of 558.60 g/mol. Its IUPAC name is (2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone
PubChem CID87342961
Molecular FormulaC26H36BrN5O2Si
Molecular Weight558.60 g/mol
Exact Mass557.18
IUPAC Name(2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone
SMILESCN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(Br)c4)n(COCC[Si](C)(C)C)c3c2)CC1
InChIInChI=1S/C26H36BrN5O2Si/c1-30(2)20-9-12-31(13-10-20)21-6-7-22-23(17-21)32(18-34-14-15-35(3,4)5)26(29-22)25(33)19-8-11-28-24(27)16-19/h6-8,11,16-17,20H,9-10,12-15,18H2,1-5H3
InChIKeyCHQCYZZBSPXBAT-UHFFFAOYSA-N
XLogP5.27
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[2-(benzimidazol-1-yl)-4-pyridinyl]-[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]methanone
CID 66599713
tert-butyl 4-[1-(2-trimethylsilylethoxymethyl)benzimidazole-2-carbonyl]piperidine-1-carboxylate
CID 70104650
1-[5-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethanone
CID 22477945
tert-butyl 4-[9-(2-trimethylsilylethoxymethyl)pyrido[2,3-b]indol-6-yl]piperazine-1-carboxylate
CID 170545867
[1-[2-[[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]-methylcarbamic acid
CID 89456231
1-[5-methoxy-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-1-one
CID 22477777
phenyl-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methanone
CID 174251990
1-(2-bromo-4-pyridinyl)piperidin-4-ol
CID 130113709
[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-[3-(2-methoxyphenyl)phenyl]methanone
CID 141306130
5-bromo-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 131747900
2-[[5-bromo-2-(chloromethyl)-6-(cyclopropylmethoxy)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane;2-[[6-bromo-2-(chloromethyl)-5-(cyclopropylmethoxy)benzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 157058148
[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone
CID 157048343

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone?
The IUPAC name of (2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone (CID 87342961) is (2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone.
What is the SMILES notation for (2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone?
The canonical SMILES for (2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone is CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(Br)c4)n(COCC[Si](C)(C)C)c3c2)CC1.
What is the InChIKey of (2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone?
The InChIKey is CHQCYZZBSPXBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrN5O2Si/c1-30(2)20-9-12-31(13-10-20)21-6-7-22-23(17-21)32(18-34-14-15-35(3,4)5)26(29-22)25(33)19-8-11-28-24(27)16-19/h6-8,11,16-17,20H,9-10,12-15,18H2,1-5H3.
What are the key properties of (2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone?
(2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone has a molecular weight of 558.60 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-pyridinyl)-[6-[4-(dimethylamino)piperidin-1-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methanone is sourced from PubChem (CID 87342961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).