N-[6-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-2,3-dihydro-1,4-benzodioxin-2-yl]-6-(1H-indol-6-ylamino)-4-[[2-[[6-(1H-indol-6-ylamino)-4-[[5-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]methylidyneazaniumyl]-2,3-dihydro-1H-inden-5-yl]amino]pyridine-2-carbonitrilium

C65H47F3N16O2+2 — CID 164538885

IUPACN-[6-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-2,3-dihydro-1,4-benzodioxin-2-yl]-6-(1H-indol-6-ylamino)-4-[[2-[[6-(1H-indol-6-ylamino)-4-[[5-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]methylidyneazaniumyl]-2,3-dihydro-1H-inden-5-yl]amino]pyridine-2-carbonitrilium
SMILESN#Cc1cc(Nc2ccc3c(c2)OCC([N+]#Cc2cc(Nc4ccc5c(c4)CC([N+]#Cc4cc(Nc6cncc(C(F)(F)F)c6)cc(Nc6ccc7cc[nH]c7c6)n4)C5)cc(Nc4ccc5cc[nH]c5c4)n2)O3)cc(Nc2ccc3cc[nH]c3c2)n1
InChIInChI=1S/C65H45F3N16O2/c66-65(67,68)42-20-53(33-70-32-42)78-51-23-54(83-63(30-51)81-46-7-3-39-13-16-73-58(39)26-46)34-74-48-17-40-4-8-43(18-41(40)19-48)76-50-22-55(84-62(29-50)80-45-6-2-38-12-15-72-57(38)25-45)35-75-64-36-85-60-27-47(9-10-59(60)86-64)77-49-21-52(31-69)82-61(28-49)79-44-5-1-37-11-14-71-56(37)24-44/h1-16,18,20-30,32-33,48,64,76,78,83-84H,17,19,36H2,(H3,71,72,73,77,79,80,81,82)/p+2
InChIKeyWOOXAZGBZRIKIS-UHFFFAOYSA-P
MW1141.19 g/mol
LogP15.39
Rot. Bonds12

About N-[6-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-2,3-dihydro-1,4-benzodioxin-2-yl]-6-(1H-indol-6-ylamino)-4-[[2-[[6-(1H-indol-6-ylamino)-4-[[5-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]methylidyneazaniumyl]-2,3-dihydro-1H-inden-5-yl]amino]pyridine-2-carbonitrilium

N-[6-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-2,3-dihydro-1,4-benzodioxin-2-yl]-6-(1H-indol-6-ylamino)-4-[[2-[[6-(1H-indol-6-ylamino)-4-[[5-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]methylidyneazaniumyl]-2,3-dihydro-1H-inden-5-yl]amino]pyridine-2-carbonitrilium (PubChem CID 164538885) has the molecular formula C65H47F3N16O2+2 and a molecular weight of 1141.19 g/mol. Its IUPAC name is N-[6-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-2,3-dihydro-1,4-benzodioxin-2-yl]-6-(1H-indol-6-ylamino)-4-[[2-[[6-(1H-indol-6-ylamino)-4-[[5-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]methylidyneazaniumyl]-2,3-dihydro-1H-inden-5-yl]amino]pyridine-2-carbonitrilium.

Molecular Properties

Compound NameN-[6-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-2,3-dihydro-1,4-benzodioxin-2-yl]-6-(1H-indol-6-ylamino)-4-[[2-[[6-(1H-indol-6-ylamino)-4-[[5-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]methylidyneazaniumyl]-2,3-dihydro-1H-inden-5-yl]amino]pyridine-2-carbonitrilium
PubChem CID164538885
Molecular FormulaC65H47F3N16O2+2
Molecular Weight1141.19 g/mol
Exact Mass1140.40
IUPAC NameN-[6-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-2,3-dihydro-1,4-benzodioxin-2-yl]-6-(1H-indol-6-ylamino)-4-[[2-[[6-(1H-indol-6-ylamino)-4-[[5-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]methylidyneazaniumyl]-2,3-dihydro-1H-inden-5-yl]amino]pyridine-2-carbonitrilium
SMILESN#Cc1cc(Nc2ccc3c(c2)OCC([N+]#Cc2cc(Nc4ccc5c(c4)CC([N+]#Cc4cc(Nc6cncc(C(F)(F)F)c6)cc(Nc6ccc7cc[nH]c7c6)n4)C5)cc(Nc4ccc5cc[nH]c5c4)n2)O3)cc(Nc2ccc3cc[nH]c3c2)n1
InChIInChI=1S/C65H45F3N16O2/c66-65(67,68)42-20-53(33-70-32-42)78-51-23-54(83-63(30-51)81-46-7-3-39-13-16-73-58(39)26-46)34-74-48-17-40-4-8-43(18-41(40)19-48)76-50-22-55(84-62(29-50)80-45-6-2-38-12-15-72-57(38)25-45)35-75-64-36-85-60-27-47(9-10-59(60)86-64)77-49-21-52(31-69)82-61(28-49)79-44-5-1-37-11-14-71-56(37)24-44/h1-16,18,20-30,32-33,48,64,76,78,83-84H,17,19,36H2,(H3,71,72,73,77,79,80,81,82)/p+2
InChIKeyWOOXAZGBZRIKIS-UHFFFAOYSA-P
XLogP15.39
TPSA222.08 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001141.19
LogP ≤ 515.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze N-[6-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-2,3-dihydro-1,4-benzodioxin-2-yl]-6-(1H-indol-6-ylamino)-4-[[2-[[6-(1H-indol-6-ylamino)-4-[[5-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]methylidyneazaniumyl]-2,3-dihydro-1H-inden-5-yl]amino]pyridine-2-carbonitrilium with MolForge

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Related Compounds

4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-isoquinolin-1-yl-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 160692097
tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate;6-(1H-indol-6-ylamino)-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]pyridine-2-carbonitrile
CID 175756757
N-(1,3-benzodioxol-5-yl)-3-cyclohexyl-1-methylpyrrolo[2,3-b]pyridin-6-amine;N-(3,4-difluorophenyl)-3-[4-(methylamino)cyclohexyl]-1H-pyrrolo[2,3-b]pyridin-6-amine;N-(3,4-difluorophenyl)-1-methyl-3-piperidin-4-ylpyrrolo[2,3-b]pyridin-6-amine;6-N-methyl-2-N-(6-methyl-3-pyridinyl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indole-2,6-diamine;2-[3-(1-methylpiperidin-4-yl)-1H-indol-6-yl]-3,4-dihydro-1H-isoquinoline;3-(1-methylpiperidin-4-yl)-N-(3-piperidin-4-yl-1H-inden-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 157507764
N-(1,3-benzodioxol-5-yl)-3-cyclohexyl-1H-indol-6-amine;3-cyclohexyl-N-(3-piperidin-4-yl-1H-inden-5-yl)-1H-indol-6-amine;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;6-N,9-dimethyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;6-[(3-piperidin-4-yl-1H-pyrrolo[3,2-b]pyridin-6-yl)amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;N-(3-piperidin-4-yl-1H-pyrrolo[3,2-b]pyridin-6-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-2-amine
CID 158015531
N-(1,3-benzodioxol-5-yl)-3-(1-methylpiperidin-4-yl)-1H-indol-6-amine;3-cyclohexyl-N-(3,4-difluorophenyl)-1-methylpyrrolo[2,3-b]pyridin-6-amine;N-(3-cyclohexyl-1-methylpyrrolo[2,3-b]pyridin-6-yl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine;2-N-(3,4-difluorophenyl)-6-N,9-dimethyl-5,6,7,8-tetrahydrocarbazole-2,6-diamine;2-N-(3,4-difluorophenyl)-6-N-(2-methoxyethyl)-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydrocarbazole-2,6-diamine
CID 159841155
3-cyclohexyl-N-(3-piperidin-4-yl-1H-inden-5-yl)-1H-indol-6-amine;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine
CID 160090840
N-(1,3-benzodioxol-5-yl)-3-cyclohexyl-1H-indol-6-amine;3-cyclohexyl-N-(3-piperidin-4-yl-1H-inden-5-yl)-1H-indol-6-amine;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine;6-N,9-dimethyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;6-[(3-piperidin-4-yl-1H-pyrrolo[3,2-b]pyridin-6-yl)amino]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile;N-(3-piperidin-4-yl-1H-pyrrolo[3,2-b]pyridin-6-yl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-2-amine
CID 160715896
3-cyclohexyl-N-(2,3-dihydro-1H-inden-5-yl)-1H-indol-6-amine;N-[3-[(3-cyclohexyl-1H-pyrrolo[2,3-b]pyridin-6-yl)amino]phenyl]acetamide;N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-fluoroethoxy)-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methyl-6,7,8,9-tetrahydro-5H-carbazole-2,6-diamine;2-N-(3,4-dimethoxyphenyl)-6-N-(2-methoxyethyl)-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;N-(3,4-dimethoxyphenyl)-9-methyl-6-propan-2-yloxy-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine
CID 161574288
3-cyclohexyl-N-(2,3-dihydro-1H-inden-1-yl)-1H-indol-6-amine;2-N-(3,4-dimethoxyphenyl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;N-(3,4-dimethoxyphenyl)-3-(1-methylpiperidin-4-yl)-1H-indol-6-amine;6-N,9-dimethyl-2-N-(3-piperidin-4-yl-1H-inden-5-yl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;3-(1-methylpiperidin-4-yl)-N-(3-piperidin-4-yl-1H-inden-5-yl)-1H-indol-6-amine
CID 161924497
N-(1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-amine;2-N-(1,3-benzodioxol-5-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;N-(3,4-difluorophenyl)-1,3-benzodioxol-5-amine;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;2-N-(2,3-dihydro-1H-inden-2-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;N-[3-(1-methylpiperidin-4-yl)-1H-indol-6-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-(4-morpholin-4-ylphenyl)-1,3-benzodioxol-5-amine
CID 162193949

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-2,3-dihydro-1,4-benzodioxin-2-yl]-6-(1H-indol-6-ylamino)-4-[[2-[[6-(1H-indol-6-ylamino)-4-[[5-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]methylidyneazaniumyl]-2,3-dihydro-1H-inden-5-yl]amino]pyridine-2-carbonitrilium?
The IUPAC name of N-[6-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-2,3-dihydro-1,4-benzodioxin-2-yl]-6-(1H-indol-6-ylamino)-4-[[2-[[6-(1H-indol-6-ylamino)-4-[[5-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]methylidyneazaniumyl]-2,3-dihydro-1H-inden-5-yl]amino]pyridine-2-carbonitrilium (CID 164538885) is N-[6-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-2,3-dihydro-1,4-benzodioxin-2-yl]-6-(1H-indol-6-ylamino)-4-[[2-[[6-(1H-indol-6-ylamino)-4-[[5-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]methylidyneazaniumyl]-2,3-dihydro-1H-inden-5-yl]amino]pyridine-2-carbonitrilium.
What is the SMILES notation for N-[6-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-2,3-dihydro-1,4-benzodioxin-2-yl]-6-(1H-indol-6-ylamino)-4-[[2-[[6-(1H-indol-6-ylamino)-4-[[5-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]methylidyneazaniumyl]-2,3-dihydro-1H-inden-5-yl]amino]pyridine-2-carbonitrilium?
The canonical SMILES for N-[6-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-2,3-dihydro-1,4-benzodioxin-2-yl]-6-(1H-indol-6-ylamino)-4-[[2-[[6-(1H-indol-6-ylamino)-4-[[5-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]methylidyneazaniumyl]-2,3-dihydro-1H-inden-5-yl]amino]pyridine-2-carbonitrilium is N#Cc1cc(Nc2ccc3c(c2)OCC([N+]#Cc2cc(Nc4ccc5c(c4)CC([N+]#Cc4cc(Nc6cncc(C(F)(F)F)c6)cc(Nc6ccc7cc[nH]c7c6)n4)C5)cc(Nc4ccc5cc[nH]c5c4)n2)O3)cc(Nc2ccc3cc[nH]c3c2)n1.
What is the InChIKey of N-[6-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-2,3-dihydro-1,4-benzodioxin-2-yl]-6-(1H-indol-6-ylamino)-4-[[2-[[6-(1H-indol-6-ylamino)-4-[[5-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]methylidyneazaniumyl]-2,3-dihydro-1H-inden-5-yl]amino]pyridine-2-carbonitrilium?
The InChIKey is WOOXAZGBZRIKIS-UHFFFAOYSA-P. The full InChI is InChI=1S/C65H45F3N16O2/c66-65(67,68)42-20-53(33-70-32-42)78-51-23-54(83-63(30-51)81-46-7-3-39-13-16-73-58(39)26-46)34-74-48-17-40-4-8-43(18-41(40)19-48)76-50-22-55(84-62(29-50)80-45-6-2-38-12-15-72-57(38)25-45)35-75-64-36-85-60-27-47(9-10-59(60)86-64)77-49-21-52(31-69)82-61(28-49)79-44-5-1-37-11-14-71-56(37)24-44/h1-16,18,20-30,32-33,48,64,76,78,83-84H,17,19,36H2,(H3,71,72,73,77,79,80,81,82)/p+2.
What are the key properties of N-[6-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-2,3-dihydro-1,4-benzodioxin-2-yl]-6-(1H-indol-6-ylamino)-4-[[2-[[6-(1H-indol-6-ylamino)-4-[[5-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]methylidyneazaniumyl]-2,3-dihydro-1H-inden-5-yl]amino]pyridine-2-carbonitrilium?
N-[6-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-2,3-dihydro-1,4-benzodioxin-2-yl]-6-(1H-indol-6-ylamino)-4-[[2-[[6-(1H-indol-6-ylamino)-4-[[5-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]methylidyneazaniumyl]-2,3-dihydro-1H-inden-5-yl]amino]pyridine-2-carbonitrilium has a molecular weight of 1141.19 g/mol, XLogP of 15.39, 12 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-cyano-6-(1H-indol-6-ylamino)-4-pyridinyl]amino]-2,3-dihydro-1,4-benzodioxin-2-yl]-6-(1H-indol-6-ylamino)-4-[[2-[[6-(1H-indol-6-ylamino)-4-[[5-(trifluoromethyl)-3-pyridinyl]amino]-2-pyridinyl]methylidyneazaniumyl]-2,3-dihydro-1H-inden-5-yl]amino]pyridine-2-carbonitrilium is sourced from PubChem (CID 164538885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).