[4-[4-[[8-[[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]oxy]-8-oxooct-6-enyl]amino]-4-hydroxybutyl]phenyl]imino-methyliminoazanium

C42H49FN11O3+ — CID 90934272

IUPAC[4-[4-[[8-[[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]oxy]-8-oxooct-6-enyl]amino]-4-hydroxybutyl]phenyl]imino-methyliminoazanium
SMILESCN=[N+]=Nc1ccc(CCCC(O)NCCCCCC=CC(=O)Oc2ccc3[nH]cc(CCNc4nc(-c5cncc(F)c5)nc5c4ncn5C(C)C)c3c2)cc1
InChIInChI=1S/C42H49FN11O3/c1-28(2)54-27-49-39-41(50-40(51-42(39)54)31-22-32(43)26-45-24-31)47-21-19-30-25-48-36-18-17-34(23-35(30)36)57-38(56)12-7-5-4-6-8-20-46-37(55)11-9-10-29-13-15-33(16-14-29)52-53-44-3/h7,12-18,22-28,37,46,48,55H,4-6,8-11,19-21H2,1-3H3,(H,47,50,51)/q+1
InChIKeyGRTQWHHMYGHRAM-UHFFFAOYSA-N
MW774.93 g/mol
LogP7.93
Rot. Bonds20

About [4-[4-[[8-[[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]oxy]-8-oxooct-6-enyl]amino]-4-hydroxybutyl]phenyl]imino-methyliminoazanium

[4-[4-[[8-[[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]oxy]-8-oxooct-6-enyl]amino]-4-hydroxybutyl]phenyl]imino-methyliminoazanium (PubChem CID 90934272) has the molecular formula C42H49FN11O3+ and a molecular weight of 774.93 g/mol. Its IUPAC name is [4-[4-[[8-[[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]oxy]-8-oxooct-6-enyl]amino]-4-hydroxybutyl]phenyl]imino-methyliminoazanium.

Molecular Properties

Compound Name[4-[4-[[8-[[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]oxy]-8-oxooct-6-enyl]amino]-4-hydroxybutyl]phenyl]imino-methyliminoazanium
PubChem CID90934272
Molecular FormulaC42H49FN11O3+
Molecular Weight774.93 g/mol
Exact Mass774.40
IUPAC Name[4-[4-[[8-[[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]oxy]-8-oxooct-6-enyl]amino]-4-hydroxybutyl]phenyl]imino-methyliminoazanium
SMILESCN=[N+]=Nc1ccc(CCCC(O)NCCCCCC=CC(=O)Oc2ccc3[nH]cc(CCNc4nc(-c5cncc(F)c5)nc5c4ncn5C(C)C)c3c2)cc1
InChIInChI=1S/C42H49FN11O3/c1-28(2)54-27-49-39-41(50-40(51-42(39)54)31-22-32(43)26-45-24-31)47-21-19-30-25-48-36-18-17-34(23-35(30)36)57-38(56)12-7-5-4-6-8-20-46-37(55)11-9-10-29-13-15-33(16-14-29)52-53-44-3/h7,12-18,22-28,37,46,48,55H,4-6,8-11,19-21H2,1-3H3,(H,47,50,51)/q+1
InChIKeyGRTQWHHMYGHRAM-UHFFFAOYSA-N
XLogP7.93
TPSA181.69 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.93
LogP ≤ 57.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[4-[[8-[[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]oxy]-8-oxooct-6-enyl]amino]-4-hydroxybutyl]phenyl]imino-methyliminoazanium with MolForge

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Related Compounds

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CID 145996010
2-[6-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]-3-pyridinyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 137645058
8-ethoxy-4-[4-(4-fluorophenyl)piperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 2032998
1-[2-(9H-carbazol-3-yloxy)propyl]imidazo[4,5-c]quinolin-4-amine;2,2,2-trifluoroacetic acid
CID 18760190
N-[(4-fluorophenyl)methyl]-2-(5-methoxy-1-methylindol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 22477470
(3R)-3-[5-(4-fluoro-3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 25204213
2-(5-fluoro-3-pyridinyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9-propan-2-ylpurin-6-amine
CID 46214373
N-[2-[6-[2-(diethylamino)ethoxy]-1H-indol-3-yl]ethyl]-2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-amine
CID 46216214
2-[5-[3-[[2-(4-Ethylphenyl)-5-fluoropyrimidin-4-yl]amino]propoxy]indol-1-yl]propanoic acid
CID 57845411
2-[5-[3-[[5-Fluoro-2-(4-fluorophenyl)pyrimidin-4-yl]amino]propoxy]indol-1-yl]propanoic acid
CID 57845460
2,2,2-trifluoro-N-((6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl)methyl)acetamide
CID 58382242

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[8-[[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]oxy]-8-oxooct-6-enyl]amino]-4-hydroxybutyl]phenyl]imino-methyliminoazanium?
The IUPAC name of [4-[4-[[8-[[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]oxy]-8-oxooct-6-enyl]amino]-4-hydroxybutyl]phenyl]imino-methyliminoazanium (CID 90934272) is [4-[4-[[8-[[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]oxy]-8-oxooct-6-enyl]amino]-4-hydroxybutyl]phenyl]imino-methyliminoazanium.
What is the SMILES notation for [4-[4-[[8-[[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]oxy]-8-oxooct-6-enyl]amino]-4-hydroxybutyl]phenyl]imino-methyliminoazanium?
The canonical SMILES for [4-[4-[[8-[[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]oxy]-8-oxooct-6-enyl]amino]-4-hydroxybutyl]phenyl]imino-methyliminoazanium is CN=[N+]=Nc1ccc(CCCC(O)NCCCCCC=CC(=O)Oc2ccc3[nH]cc(CCNc4nc(-c5cncc(F)c5)nc5c4ncn5C(C)C)c3c2)cc1.
What is the InChIKey of [4-[4-[[8-[[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]oxy]-8-oxooct-6-enyl]amino]-4-hydroxybutyl]phenyl]imino-methyliminoazanium?
The InChIKey is GRTQWHHMYGHRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49FN11O3/c1-28(2)54-27-49-39-41(50-40(51-42(39)54)31-22-32(43)26-45-24-31)47-21-19-30-25-48-36-18-17-34(23-35(30)36)57-38(56)12-7-5-4-6-8-20-46-37(55)11-9-10-29-13-15-33(16-14-29)52-53-44-3/h7,12-18,22-28,37,46,48,55H,4-6,8-11,19-21H2,1-3H3,(H,47,50,51)/q+1.
What are the key properties of [4-[4-[[8-[[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]oxy]-8-oxooct-6-enyl]amino]-4-hydroxybutyl]phenyl]imino-methyliminoazanium?
[4-[4-[[8-[[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]oxy]-8-oxooct-6-enyl]amino]-4-hydroxybutyl]phenyl]imino-methyliminoazanium has a molecular weight of 774.93 g/mol, XLogP of 7.93, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[8-[[3-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]-1H-indol-5-yl]oxy]-8-oxooct-6-enyl]amino]-4-hydroxybutyl]phenyl]imino-methyliminoazanium is sourced from PubChem (CID 90934272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).