4-[2-[[2-[5-[5-[2-[[2-(1-benzothiophen-3-yl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]-2-hydroxyphenyl]-3-pyridinyl]-9-propan-2-ylpurin-6-yl]amino]ethyl]-2-[5-[6-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-9-propan-2-ylpurin-2-yl]-3-pyridinyl]-6-methylphenol

C69H63FN18O3S — CID 91079440

IUPAC4-[2-[[2-[5-[5-[2-[[2-(1-benzothiophen-3-yl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]-2-hydroxyphenyl]-3-pyridinyl]-9-propan-2-ylpurin-6-yl]amino]ethyl]-2-[5-[6-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-9-propan-2-ylpurin-2-yl]-3-pyridinyl]-6-methylphenol
SMILESCc1cc(CCNc2nc(-c3cncc(-c4cc(CCNc5nc(-c6csc7ccccc67)nc6c5ncn6C5COC5)ccc4O)c3)nc3c2ncn3C(C)C)cc(-c2cncc(-c3nc(NCCc4c[nH]c5ccc(F)cc45)c4ncn(C(C)C)c4n3)c2)c1O
InChIInChI=1S/C69H63FN18O3S/c1-37(2)86-34-77-57-64(74-18-15-41-20-39(5)60(90)52(22-41)44-24-46(29-72-27-44)62-81-65(58-68(84-62)87(35-78-58)38(3)4)75-19-16-42-30-76-54-12-11-47(70)25-50(42)54)80-61(83-67(57)86)45-23-43(26-71-28-45)51-21-40(10-13-55(51)89)14-17-73-66-59-69(88(36-79-59)48-31-91-32-48)85-63(82-66)53-33-92-56-9-7-6-8-49(53)56/h6-13,20-30,33-38,48,76,89-90H,14-19,31-32H2,1-5H3,(H,73,82,85)(H,74,80,83)(H,75,81,84)
InChIKeyIPEUTNHIEPNLRW-UHFFFAOYSA-N
MW1243.45 g/mol
LogP13.48
Rot. Bonds20

About 4-[2-[[2-[5-[5-[2-[[2-(1-benzothiophen-3-yl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]-2-hydroxyphenyl]-3-pyridinyl]-9-propan-2-ylpurin-6-yl]amino]ethyl]-2-[5-[6-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-9-propan-2-ylpurin-2-yl]-3-pyridinyl]-6-methylphenol

4-[2-[[2-[5-[5-[2-[[2-(1-benzothiophen-3-yl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]-2-hydroxyphenyl]-3-pyridinyl]-9-propan-2-ylpurin-6-yl]amino]ethyl]-2-[5-[6-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-9-propan-2-ylpurin-2-yl]-3-pyridinyl]-6-methylphenol (PubChem CID 91079440) has the molecular formula C69H63FN18O3S and a molecular weight of 1243.45 g/mol. Its IUPAC name is 4-[2-[[2-[5-[5-[2-[[2-(1-benzothiophen-3-yl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]-2-hydroxyphenyl]-3-pyridinyl]-9-propan-2-ylpurin-6-yl]amino]ethyl]-2-[5-[6-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-9-propan-2-ylpurin-2-yl]-3-pyridinyl]-6-methylphenol.

Molecular Properties

Compound Name4-[2-[[2-[5-[5-[2-[[2-(1-benzothiophen-3-yl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]-2-hydroxyphenyl]-3-pyridinyl]-9-propan-2-ylpurin-6-yl]amino]ethyl]-2-[5-[6-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-9-propan-2-ylpurin-2-yl]-3-pyridinyl]-6-methylphenol
PubChem CID91079440
Molecular FormulaC69H63FN18O3S
Molecular Weight1243.45 g/mol
Exact Mass1242.50
IUPAC Name4-[2-[[2-[5-[5-[2-[[2-(1-benzothiophen-3-yl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]-2-hydroxyphenyl]-3-pyridinyl]-9-propan-2-ylpurin-6-yl]amino]ethyl]-2-[5-[6-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-9-propan-2-ylpurin-2-yl]-3-pyridinyl]-6-methylphenol
SMILESCc1cc(CCNc2nc(-c3cncc(-c4cc(CCNc5nc(-c6csc7ccccc67)nc6c5ncn6C5COC5)ccc4O)c3)nc3c2ncn3C(C)C)cc(-c2cncc(-c3nc(NCCc4c[nH]c5ccc(F)cc45)c4ncn(C(C)C)c4n3)c2)c1O
InChIInChI=1S/C69H63FN18O3S/c1-37(2)86-34-77-57-64(74-18-15-41-20-39(5)60(90)52(22-41)44-24-46(29-72-27-44)62-81-65(58-68(84-62)87(35-78-58)38(3)4)75-19-16-42-30-76-54-12-11-47(70)25-50(42)54)80-61(83-67(57)86)45-23-43(26-71-28-45)51-21-40(10-13-55(51)89)14-17-73-66-59-69(88(36-79-59)48-31-91-32-48)85-63(82-66)53-33-92-56-9-7-6-8-49(53)56/h6-13,20-30,33-38,48,76,89-90H,14-19,31-32H2,1-5H3,(H,73,82,85)(H,74,80,83)(H,75,81,84)
InChIKeyIPEUTNHIEPNLRW-UHFFFAOYSA-N
XLogP13.48
TPSA258.15 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001243.45
LogP ≤ 513.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 4-[2-[[2-[5-[5-[2-[[2-(1-benzothiophen-3-yl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]-2-hydroxyphenyl]-3-pyridinyl]-9-propan-2-ylpurin-6-yl]amino]ethyl]-2-[5-[6-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-9-propan-2-ylpurin-2-yl]-3-pyridinyl]-6-methylphenol with MolForge

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Launch Full Analysis

Related Compounds

2-(1-benzothiophen-3-yl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol
CID 162474497
[4-[8-amino-1-(1H-inden-5-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methanol;1-(1-benzothiophen-5-yl)-3-cyclobutylimidazo[1,5-a]pyrazin-8-amine;3-cyclobutyl-1-(2,3-dihydro-1,3-benzoxazol-5-yl)imidazo[1,5-a]pyrazin-8-amine;3-cyclobutyl-1-(1H-inden-5-yl)imidazo[1,5-a]pyrazin-8-amine;3-cyclobutyl-1-(1H-indol-6-yl)imidazo[1,5-a]pyrazin-8-amine
CID 157877500
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylimidazo[4,5-b]pyridin-6-yl)methyl]pyridin-3-amine;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]pyridin-3-amine;3-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)pyridin-3-amine
CID 159312488
5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(3-methylimidazo[4,5-b]pyridin-6-yl)methyl]pyridin-3-amine;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]pyridin-3-amine;3-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol;4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]phenol;5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyridin-3-amine
CID 159922495
bis(3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol);3-(8-methyl-2-morpholin-4-yl-7H-purin-6-yl)phenol;3-[2-morpholin-4-yl-9-(oxan-2-yl)-8-thiophen-2-ylpurin-6-yl]phenol;3-(2-morpholin-4-yl-8-thiophen-2-yl-7H-purin-6-yl)phenol
CID 162152300
(3S)-3-[[2-amino-5-[(2-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(4-methoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;4-N-butyl-5-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-fluorophenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 163964842

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[5-[5-[2-[[2-(1-benzothiophen-3-yl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]-2-hydroxyphenyl]-3-pyridinyl]-9-propan-2-ylpurin-6-yl]amino]ethyl]-2-[5-[6-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-9-propan-2-ylpurin-2-yl]-3-pyridinyl]-6-methylphenol?
The IUPAC name of 4-[2-[[2-[5-[5-[2-[[2-(1-benzothiophen-3-yl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]-2-hydroxyphenyl]-3-pyridinyl]-9-propan-2-ylpurin-6-yl]amino]ethyl]-2-[5-[6-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-9-propan-2-ylpurin-2-yl]-3-pyridinyl]-6-methylphenol (CID 91079440) is 4-[2-[[2-[5-[5-[2-[[2-(1-benzothiophen-3-yl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]-2-hydroxyphenyl]-3-pyridinyl]-9-propan-2-ylpurin-6-yl]amino]ethyl]-2-[5-[6-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-9-propan-2-ylpurin-2-yl]-3-pyridinyl]-6-methylphenol.
What is the SMILES notation for 4-[2-[[2-[5-[5-[2-[[2-(1-benzothiophen-3-yl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]-2-hydroxyphenyl]-3-pyridinyl]-9-propan-2-ylpurin-6-yl]amino]ethyl]-2-[5-[6-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-9-propan-2-ylpurin-2-yl]-3-pyridinyl]-6-methylphenol?
The canonical SMILES for 4-[2-[[2-[5-[5-[2-[[2-(1-benzothiophen-3-yl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]-2-hydroxyphenyl]-3-pyridinyl]-9-propan-2-ylpurin-6-yl]amino]ethyl]-2-[5-[6-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-9-propan-2-ylpurin-2-yl]-3-pyridinyl]-6-methylphenol is Cc1cc(CCNc2nc(-c3cncc(-c4cc(CCNc5nc(-c6csc7ccccc67)nc6c5ncn6C5COC5)ccc4O)c3)nc3c2ncn3C(C)C)cc(-c2cncc(-c3nc(NCCc4c[nH]c5ccc(F)cc45)c4ncn(C(C)C)c4n3)c2)c1O.
What is the InChIKey of 4-[2-[[2-[5-[5-[2-[[2-(1-benzothiophen-3-yl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]-2-hydroxyphenyl]-3-pyridinyl]-9-propan-2-ylpurin-6-yl]amino]ethyl]-2-[5-[6-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-9-propan-2-ylpurin-2-yl]-3-pyridinyl]-6-methylphenol?
The InChIKey is IPEUTNHIEPNLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H63FN18O3S/c1-37(2)86-34-77-57-64(74-18-15-41-20-39(5)60(90)52(22-41)44-24-46(29-72-27-44)62-81-65(58-68(84-62)87(35-78-58)38(3)4)75-19-16-42-30-76-54-12-11-47(70)25-50(42)54)80-61(83-67(57)86)45-23-43(26-71-28-45)51-21-40(10-13-55(51)89)14-17-73-66-59-69(88(36-79-59)48-31-91-32-48)85-63(82-66)53-33-92-56-9-7-6-8-49(53)56/h6-13,20-30,33-38,48,76,89-90H,14-19,31-32H2,1-5H3,(H,73,82,85)(H,74,80,83)(H,75,81,84).
What are the key properties of 4-[2-[[2-[5-[5-[2-[[2-(1-benzothiophen-3-yl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]-2-hydroxyphenyl]-3-pyridinyl]-9-propan-2-ylpurin-6-yl]amino]ethyl]-2-[5-[6-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-9-propan-2-ylpurin-2-yl]-3-pyridinyl]-6-methylphenol?
4-[2-[[2-[5-[5-[2-[[2-(1-benzothiophen-3-yl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]-2-hydroxyphenyl]-3-pyridinyl]-9-propan-2-ylpurin-6-yl]amino]ethyl]-2-[5-[6-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-9-propan-2-ylpurin-2-yl]-3-pyridinyl]-6-methylphenol has a molecular weight of 1243.45 g/mol, XLogP of 13.48, 20 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[5-[5-[2-[[2-(1-benzothiophen-3-yl)-9-(oxetan-3-yl)purin-6-yl]amino]ethyl]-2-hydroxyphenyl]-3-pyridinyl]-9-propan-2-ylpurin-6-yl]amino]ethyl]-2-[5-[6-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-9-propan-2-ylpurin-2-yl]-3-pyridinyl]-6-methylphenol is sourced from PubChem (CID 91079440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).