tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate;2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetonitrile;2-(5-iodo-3-methyl-2-pyridinyl)-1,5-dimethylbenzimidazole

C54H54IN11O2 — CID 158824707

IUPACtert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate;2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetonitrile;2-(5-iodo-3-methyl-2-pyridinyl)-1,5-dimethylbenzimidazole
SMILESCc1ccc2c(c1)nc(-c1ncc(C(C#N)C(=O)OC(C)(C)C)cc1C)n2C.Cc1ccc2c(c1)nc(-c1ncc(CC#N)cc1C)n2C.Cc1ccc2c(c1)nc(-c1ncc(I)cc1C)n2C
InChIInChI=1S/C22H24N4O2.C17H16N4.C15H14IN3/c1-13-7-8-18-17(9-13)25-20(26(18)6)19-14(2)10-15(12-24-19)16(11-23)21(27)28-22(3,4)5;1-11-4-5-15-14(8-11)20-17(21(15)3)16-12(2)9-13(6-7-18)10-19-16;1-9-4-5-13-12(6-9)18-15(19(13)3)14-10(2)7-11(16)8-17-14/h7-10,12,16H,1-6H3;4-5,8-10H,6H2,1-3H3;4-8H,1-3H3
InChIKeyIWHVAJNPPPWJEU-UHFFFAOYSA-N
MW1016.00 g/mol
LogP11.38
Rot. Bonds6

About tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate;2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetonitrile;2-(5-iodo-3-methyl-2-pyridinyl)-1,5-dimethylbenzimidazole

tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate;2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetonitrile;2-(5-iodo-3-methyl-2-pyridinyl)-1,5-dimethylbenzimidazole (PubChem CID 158824707) has the molecular formula C54H54IN11O2 and a molecular weight of 1016.00 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate;2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetonitrile;2-(5-iodo-3-methyl-2-pyridinyl)-1,5-dimethylbenzimidazole.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate;2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetonitrile;2-(5-iodo-3-methyl-2-pyridinyl)-1,5-dimethylbenzimidazole
PubChem CID158824707
Molecular FormulaC54H54IN11O2
Molecular Weight1016.00 g/mol
Exact Mass1015.35
IUPAC Nametert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate;2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetonitrile;2-(5-iodo-3-methyl-2-pyridinyl)-1,5-dimethylbenzimidazole
SMILESCc1ccc2c(c1)nc(-c1ncc(C(C#N)C(=O)OC(C)(C)C)cc1C)n2C.Cc1ccc2c(c1)nc(-c1ncc(CC#N)cc1C)n2C.Cc1ccc2c(c1)nc(-c1ncc(I)cc1C)n2C
InChIInChI=1S/C22H24N4O2.C17H16N4.C15H14IN3/c1-13-7-8-18-17(9-13)25-20(26(18)6)19-14(2)10-15(12-24-19)16(11-23)21(27)28-22(3,4)5;1-11-4-5-15-14(8-11)20-17(21(15)3)16-12(2)9-13(6-7-18)10-19-16;1-9-4-5-13-12(6-9)18-15(19(13)3)14-10(2)7-11(16)8-17-14/h7-10,12,16H,1-6H3;4-5,8-10H,6H2,1-3H3;4-8H,1-3H3
InChIKeyIWHVAJNPPPWJEU-UHFFFAOYSA-N
XLogP11.38
TPSA166.01 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.00
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate;2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetonitrile;2-(5-iodo-3-methyl-2-pyridinyl)-1,5-dimethylbenzimidazole with MolForge

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Related Compounds

tert-butyl (3aR,7aR)-2-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-4-carboxylate
CID 158713164
4-[2-Oxo-3-(6-phenylimidazo[1,5-a]pyridin-5-yl)propyl]cyclohexane-1-carbonitrile;2-(6-phenylimidazo[1,5-a]pyridin-5-yl)acetic acid
CID 157770410
5-Butan-2-yl-2-phenylindolizine;2-(4-butan-2-ylphenyl)-1-phenylindolizine;ethyl 4-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-methylhexanoate;methane
CID 158667937
Ethyl 2-(6-phenylimidazo[1,5-a]pyridin-5-yl)acetate;ethyl 2-(6-phenylimidazo[1,5-a]pyridin-5-yl)propanoate;4-[2-oxo-3-(6-phenylimidazo[1,5-a]pyridin-5-yl)butyl]benzonitrile;2-(6-phenylimidazo[1,5-a]pyridin-5-yl)propanoic acid
CID 158877627
Tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate;2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetonitrile;bis(1-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]cyclopropane-1-carbonitrile);2-(5-iodo-3-methyl-2-pyridinyl)-1,5-dimethylbenzimidazole
CID 161549757
Methyl 4-[[3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 176267412
methyl 4-[[(3R)-3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 176267605
methyl 4-[[(3S)-3-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]pyrrolidin-1-yl]methyl]cyclohexane-1-carboxylate
CID 176267862
Tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate
CID 158824708

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate;2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetonitrile;2-(5-iodo-3-methyl-2-pyridinyl)-1,5-dimethylbenzimidazole?
The IUPAC name of tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate;2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetonitrile;2-(5-iodo-3-methyl-2-pyridinyl)-1,5-dimethylbenzimidazole (CID 158824707) is tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate;2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetonitrile;2-(5-iodo-3-methyl-2-pyridinyl)-1,5-dimethylbenzimidazole.
What is the SMILES notation for tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate;2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetonitrile;2-(5-iodo-3-methyl-2-pyridinyl)-1,5-dimethylbenzimidazole?
The canonical SMILES for tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate;2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetonitrile;2-(5-iodo-3-methyl-2-pyridinyl)-1,5-dimethylbenzimidazole is Cc1ccc2c(c1)nc(-c1ncc(C(C#N)C(=O)OC(C)(C)C)cc1C)n2C.Cc1ccc2c(c1)nc(-c1ncc(CC#N)cc1C)n2C.Cc1ccc2c(c1)nc(-c1ncc(I)cc1C)n2C.
What is the InChIKey of tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate;2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetonitrile;2-(5-iodo-3-methyl-2-pyridinyl)-1,5-dimethylbenzimidazole?
The InChIKey is IWHVAJNPPPWJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.C17H16N4.C15H14IN3/c1-13-7-8-18-17(9-13)25-20(26(18)6)19-14(2)10-15(12-24-19)16(11-23)21(27)28-22(3,4)5;1-11-4-5-15-14(8-11)20-17(21(15)3)16-12(2)9-13(6-7-18)10-19-16;1-9-4-5-13-12(6-9)18-15(19(13)3)14-10(2)7-11(16)8-17-14/h7-10,12,16H,1-6H3;4-5,8-10H,6H2,1-3H3;4-8H,1-3H3.
What are the key properties of tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate;2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetonitrile;2-(5-iodo-3-methyl-2-pyridinyl)-1,5-dimethylbenzimidazole?
tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate;2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetonitrile;2-(5-iodo-3-methyl-2-pyridinyl)-1,5-dimethylbenzimidazole has a molecular weight of 1016.00 g/mol, XLogP of 11.38, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetate;2-[6-(1,5-dimethylbenzimidazol-2-yl)-5-methyl-3-pyridinyl]acetonitrile;2-(5-iodo-3-methyl-2-pyridinyl)-1,5-dimethylbenzimidazole is sourced from PubChem (CID 158824707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).