5-[6-[[3-(5-chloropyrimidin-4-yl)-5-[3-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]phenyl]-1H-indol-2-yl]oxymethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)-2-(pyridin-2-yloxymethyl)benzimidazole

C54H39ClN18O3 — CID 142560456

IUPAC5-[6-[[3-(5-chloropyrimidin-4-yl)-5-[3-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]phenyl]-1H-indol-2-yl]oxymethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)-2-(pyridin-2-yloxymethyl)benzimidazole
SMILESCn1nnnc1-n1c(COc2ccccn2)nc2cc(-c3ccc(COc4[nH]c5ccc(-c6cccc(-c7cccc(COc8nc9ccccc9n8-c8nnnn8C)n7)c6)cc5c4-c4ncncc4Cl)nc3)ccc21
InChIInChI=1S/C54H39ClN18O3/c1-70-52(64-66-68-70)72-46-21-18-34(25-44(46)61-47(72)30-74-48-15-5-6-22-57-48)36-16-19-37(58-26-36)28-75-51-49(50-40(55)27-56-31-59-50)39-24-33(17-20-42(39)62-51)32-9-7-10-35(23-32)41-13-8-11-38(60-41)29-76-54-63-43-12-3-4-14-45(43)73(54)53-65-67-69-71(53)2/h3-27,31,62H,28-30H2,1-2H3
InChIKeyRCAPXDXQCVQBDF-UHFFFAOYSA-N
MW1023.48 g/mol
LogP8.93
Rot. Bonds15

About 5-[6-[[3-(5-chloropyrimidin-4-yl)-5-[3-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]phenyl]-1H-indol-2-yl]oxymethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)-2-(pyridin-2-yloxymethyl)benzimidazole

5-[6-[[3-(5-chloropyrimidin-4-yl)-5-[3-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]phenyl]-1H-indol-2-yl]oxymethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)-2-(pyridin-2-yloxymethyl)benzimidazole (PubChem CID 142560456) has the molecular formula C54H39ClN18O3 and a molecular weight of 1023.48 g/mol. Its IUPAC name is 5-[6-[[3-(5-chloropyrimidin-4-yl)-5-[3-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]phenyl]-1H-indol-2-yl]oxymethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)-2-(pyridin-2-yloxymethyl)benzimidazole.

Molecular Properties

Compound Name5-[6-[[3-(5-chloropyrimidin-4-yl)-5-[3-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]phenyl]-1H-indol-2-yl]oxymethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)-2-(pyridin-2-yloxymethyl)benzimidazole
PubChem CID142560456
Molecular FormulaC54H39ClN18O3
Molecular Weight1023.48 g/mol
Exact Mass1022.31
IUPAC Name5-[6-[[3-(5-chloropyrimidin-4-yl)-5-[3-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]phenyl]-1H-indol-2-yl]oxymethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)-2-(pyridin-2-yloxymethyl)benzimidazole
SMILESCn1nnnc1-n1c(COc2ccccn2)nc2cc(-c3ccc(COc4[nH]c5ccc(-c6cccc(-c7cccc(COc8nc9ccccc9n8-c8nnnn8C)n7)c6)cc5c4-c4ncncc4Cl)nc3)ccc21
InChIInChI=1S/C54H39ClN18O3/c1-70-52(64-66-68-70)72-46-21-18-34(25-44(46)61-47(72)30-74-48-15-5-6-22-57-48)36-16-19-37(58-26-36)28-75-51-49(50-40(55)27-56-31-59-50)39-24-33(17-20-42(39)62-51)32-9-7-10-35(23-32)41-13-8-11-38(60-41)29-76-54-63-43-12-3-4-14-45(43)73(54)53-65-67-69-71(53)2/h3-27,31,62H,28-30H2,1-2H3
InChIKeyRCAPXDXQCVQBDF-UHFFFAOYSA-N
XLogP8.93
TPSA230.77 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.48
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Analyze 5-[6-[[3-(5-chloropyrimidin-4-yl)-5-[3-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]phenyl]-1H-indol-2-yl]oxymethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)-2-(pyridin-2-yloxymethyl)benzimidazole with MolForge

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Related Compounds

[4-chloro-3-[(3,3-difluorobutylamino)methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-3-[[2-(2,2-difluoropropoxy)ethylamino]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol;[4-chloro-2-methoxy-3-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
CID 160342545
1,3-difluoro-2-methylbenzene;1,5-dimethylpyrrolo[2,3-b]pyridine;2-methoxy-5-methylpyrazine;2-methoxy-5-methylpyridine;6-methyl-1H-benzimidazole;6-methyl-2,3-dihydrofuro[3,2-b]pyridine;7-methyl-2,3-dihydrofuro[3,2-b]pyridine;5-methyl-1H-indole;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-2-(trifluoromethyl)pyridine;toluene
CID 164992476
2-[(4-Methoxy-2-pyridinyl)methoxy]-6-[5-methyl-6-[[1-(1-methyltetrazol-5-yl)-6-[2-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]pyrimidin-5-yl]benzimidazol-2-yl]oxymethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)benzimidazole
CID 138570799
2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-4-[4-[[3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-(1-methylpyrazol-4-yl)-2H-indazol-7-yl]methyl]imidazol-1-yl]-1H-imidazo[4,5-c]pyridine
CID 145034278
4-[[7-Chloro-4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-methoxy-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 157162382
4-propan-2-yl-10-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene;2-propan-2-yl-6-(2-propan-2-yl-3H-benzo[e]benzimidazol-7-yl)-3H-phenanthro[9,10-b]pyrrole;2-propan-2-yl-7-(4-propan-2-yl-3,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaen-10-yl)-3,4-dihydrochromeno[3,4-d]imidazole;4-propan-2-yl-10-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3,14-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7(12),8,10,14,16-octaene;2-propan-2-yl-6-(2-propan-2-yl-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl)-3H-phenanthro[9,10-b]pyrrole;2-propan-2-yl-7-(2-propan-2-yl-3H-phenanthro[9,10-b]pyrrol-6-yl)-3,4-dihydrochromeno[3,4-d]imidazole
CID 157313795
6-[(5-Benzyltriazolo[4,5-b]pyridin-3-yl)methyl]quinoline;6-[(5-chlorotriazolo[4,5-b]pyridin-3-yl)methyl]quinoline;6-[[5-(4-methylpiperazin-1-yl)triazolo[4,5-b]pyridin-3-yl]methyl]quinoline;6-[(5-phenoxytriazolo[4,5-b]pyridin-3-yl)methyl]quinoline;3-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]propan-1-ol
CID 157387265
6-[[[2-[(1,2-dimethylindol-5-yl)methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]isoquinolin-1-amine;N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[4,3-c]pyridin-4-amine;6-[[[2-[(4-phenoxyphenyl)methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]isoquinolin-1-amine;6-[[[2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-c]pyridin-7-yl]amino]methyl]isoquinolin-1-amine;6-[[[2-[(4-pyridin-3-yloxyphenyl)methyl]pyrazolo[4,3-c]pyridin-4-yl]amino]methyl]isoquinolin-1-amine
CID 157401764
CID 157443510
CID 157443510
6-propan-2-yl-1H-benzimidazole;7-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-2,3-dihydro-1,3-benzoxazole;bis(5-propan-2-yl-2,3-dihydro-1H-indole);7-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-pyrazolo[3,4-b]pyridine;6-propan-2-ylquinoline;6-propan-2-yl-1,2,3,4-tetrahydroquinoline
CID 157452324
1-ethyl-3-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
CID 158028472
8,9-difluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;2-(3,5-difluoropiperidin-1-yl)pyrimido[1,2-a]benzimidazole;8-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;9-fluoro-7-(6-fluoro-3-pyridinyl)-5-methylpyrido[4,3-b]indole;2-(3-fluoropiperidin-1-yl)pyrimido[1,2-a]benzimidazole;5-(5-methylpyrido[4,3-b]indol-7-yl)-2,3-dihydrofuro[2,3-b]pyridine;7-phenyl-5H-pyrido[4,3-b]indole;2-piperidin-1-ylpyrimido[1,2-a]benzimidazole
CID 158329790

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[3-(5-chloropyrimidin-4-yl)-5-[3-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]phenyl]-1H-indol-2-yl]oxymethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)-2-(pyridin-2-yloxymethyl)benzimidazole?
The IUPAC name of 5-[6-[[3-(5-chloropyrimidin-4-yl)-5-[3-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]phenyl]-1H-indol-2-yl]oxymethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)-2-(pyridin-2-yloxymethyl)benzimidazole (CID 142560456) is 5-[6-[[3-(5-chloropyrimidin-4-yl)-5-[3-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]phenyl]-1H-indol-2-yl]oxymethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)-2-(pyridin-2-yloxymethyl)benzimidazole.
What is the SMILES notation for 5-[6-[[3-(5-chloropyrimidin-4-yl)-5-[3-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]phenyl]-1H-indol-2-yl]oxymethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)-2-(pyridin-2-yloxymethyl)benzimidazole?
The canonical SMILES for 5-[6-[[3-(5-chloropyrimidin-4-yl)-5-[3-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]phenyl]-1H-indol-2-yl]oxymethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)-2-(pyridin-2-yloxymethyl)benzimidazole is Cn1nnnc1-n1c(COc2ccccn2)nc2cc(-c3ccc(COc4[nH]c5ccc(-c6cccc(-c7cccc(COc8nc9ccccc9n8-c8nnnn8C)n7)c6)cc5c4-c4ncncc4Cl)nc3)ccc21.
What is the InChIKey of 5-[6-[[3-(5-chloropyrimidin-4-yl)-5-[3-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]phenyl]-1H-indol-2-yl]oxymethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)-2-(pyridin-2-yloxymethyl)benzimidazole?
The InChIKey is RCAPXDXQCVQBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39ClN18O3/c1-70-52(64-66-68-70)72-46-21-18-34(25-44(46)61-47(72)30-74-48-15-5-6-22-57-48)36-16-19-37(58-26-36)28-75-51-49(50-40(55)27-56-31-59-50)39-24-33(17-20-42(39)62-51)32-9-7-10-35(23-32)41-13-8-11-38(60-41)29-76-54-63-43-12-3-4-14-45(43)73(54)53-65-67-69-71(53)2/h3-27,31,62H,28-30H2,1-2H3.
What are the key properties of 5-[6-[[3-(5-chloropyrimidin-4-yl)-5-[3-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]phenyl]-1H-indol-2-yl]oxymethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)-2-(pyridin-2-yloxymethyl)benzimidazole?
5-[6-[[3-(5-chloropyrimidin-4-yl)-5-[3-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]phenyl]-1H-indol-2-yl]oxymethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)-2-(pyridin-2-yloxymethyl)benzimidazole has a molecular weight of 1023.48 g/mol, XLogP of 8.93, 15 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[3-(5-chloropyrimidin-4-yl)-5-[3-[6-[[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]phenyl]-1H-indol-2-yl]oxymethyl]-3-pyridinyl]-1-(1-methyltetrazol-5-yl)-2-(pyridin-2-yloxymethyl)benzimidazole is sourced from PubChem (CID 142560456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).