2-[5-[6-[2-(4-hydroxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]-2-methyl-3-pyridinyl]-4-[2-[(2-isoquinolin-4-yl-9-propan-2-ylpurin-6-yl)amino]ethyl]phenol

C47H46N12O2 — CID 123658153

IUPAC2-[5-[6-[2-(4-hydroxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]-2-methyl-3-pyridinyl]-4-[2-[(2-isoquinolin-4-yl-9-propan-2-ylpurin-6-yl)amino]ethyl]phenol
SMILESCc1ncc(-c2nc(NCCc3ccc(O)cc3)c3ncn(C(C)C)c3n2)cc1-c1cc(CCNc2nc(-c3cncc4ccccc34)nc3c2ncn3C(C)C)ccc1O
InChIInChI=1S/C47H46N12O2/c1-27(2)58-25-52-40-44(49-18-16-30-10-13-34(60)14-11-30)54-42(56-46(40)58)33-21-36(29(5)51-23-33)37-20-31(12-15-39(37)61)17-19-50-45-41-47(59(26-53-41)28(3)4)57-43(55-45)38-24-48-22-32-8-6-7-9-35(32)38/h6-15,20-28,60-61H,16-19H2,1-5H3,(H,49,54,56)(H,50,55,57)
InChIKeyQOPGNIVXXIACEH-UHFFFAOYSA-N
MW810.97 g/mol
LogP9.10
Rot. Bonds13

About 2-[5-[6-[2-(4-hydroxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]-2-methyl-3-pyridinyl]-4-[2-[(2-isoquinolin-4-yl-9-propan-2-ylpurin-6-yl)amino]ethyl]phenol

2-[5-[6-[2-(4-hydroxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]-2-methyl-3-pyridinyl]-4-[2-[(2-isoquinolin-4-yl-9-propan-2-ylpurin-6-yl)amino]ethyl]phenol (PubChem CID 123658153) has the molecular formula C47H46N12O2 and a molecular weight of 810.97 g/mol. Its IUPAC name is 2-[5-[6-[2-(4-hydroxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]-2-methyl-3-pyridinyl]-4-[2-[(2-isoquinolin-4-yl-9-propan-2-ylpurin-6-yl)amino]ethyl]phenol.

Molecular Properties

Compound Name2-[5-[6-[2-(4-hydroxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]-2-methyl-3-pyridinyl]-4-[2-[(2-isoquinolin-4-yl-9-propan-2-ylpurin-6-yl)amino]ethyl]phenol
PubChem CID123658153
Molecular FormulaC47H46N12O2
Molecular Weight810.97 g/mol
Exact Mass810.39
IUPAC Name2-[5-[6-[2-(4-hydroxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]-2-methyl-3-pyridinyl]-4-[2-[(2-isoquinolin-4-yl-9-propan-2-ylpurin-6-yl)amino]ethyl]phenol
SMILESCc1ncc(-c2nc(NCCc3ccc(O)cc3)c3ncn(C(C)C)c3n2)cc1-c1cc(CCNc2nc(-c3cncc4ccccc34)nc3c2ncn3C(C)C)ccc1O
InChIInChI=1S/C47H46N12O2/c1-27(2)58-25-52-40-44(49-18-16-30-10-13-34(60)14-11-30)54-42(56-46(40)58)33-21-36(29(5)51-23-33)37-20-31(12-15-39(37)61)17-19-50-45-41-47(59(26-53-41)28(3)4)57-43(55-45)38-24-48-22-32-8-6-7-9-35(32)38/h6-15,20-28,60-61H,16-19H2,1-5H3,(H,49,54,56)(H,50,55,57)
InChIKeyQOPGNIVXXIACEH-UHFFFAOYSA-N
XLogP9.10
TPSA177.50 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.97
LogP ≤ 59.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 2-[5-[6-[2-(4-hydroxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]-2-methyl-3-pyridinyl]-4-[2-[(2-isoquinolin-4-yl-9-propan-2-ylpurin-6-yl)amino]ethyl]phenol with MolForge

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Related Compounds

N2-(4-amino-cyclohexyl)-9-cyclopentyl-N6-[6-(2-hydroxy-phenyl)-pyridin-3-ylmethyl]-9H-purine-2,6-diamine
CID 136219283
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 156117342
US11453683, Example 120
CID 156124690
US11453683, Example 181
CID 156124703
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166634946
US20230279025, Example 463
CID 168679340
2-[5-[[2-[(4-Aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol
CID 155539272
2-Methyl-4-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168274980
2-Fluoro-4-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168275450
2,6-Dimethyl-4-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168280997
4-[2-Methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168281720
2-Hydroxy-5-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]benzonitrile
CID 168282182

Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-[2-(4-hydroxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]-2-methyl-3-pyridinyl]-4-[2-[(2-isoquinolin-4-yl-9-propan-2-ylpurin-6-yl)amino]ethyl]phenol?
The IUPAC name of 2-[5-[6-[2-(4-hydroxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]-2-methyl-3-pyridinyl]-4-[2-[(2-isoquinolin-4-yl-9-propan-2-ylpurin-6-yl)amino]ethyl]phenol (CID 123658153) is 2-[5-[6-[2-(4-hydroxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]-2-methyl-3-pyridinyl]-4-[2-[(2-isoquinolin-4-yl-9-propan-2-ylpurin-6-yl)amino]ethyl]phenol.
What is the SMILES notation for 2-[5-[6-[2-(4-hydroxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]-2-methyl-3-pyridinyl]-4-[2-[(2-isoquinolin-4-yl-9-propan-2-ylpurin-6-yl)amino]ethyl]phenol?
The canonical SMILES for 2-[5-[6-[2-(4-hydroxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]-2-methyl-3-pyridinyl]-4-[2-[(2-isoquinolin-4-yl-9-propan-2-ylpurin-6-yl)amino]ethyl]phenol is Cc1ncc(-c2nc(NCCc3ccc(O)cc3)c3ncn(C(C)C)c3n2)cc1-c1cc(CCNc2nc(-c3cncc4ccccc34)nc3c2ncn3C(C)C)ccc1O.
What is the InChIKey of 2-[5-[6-[2-(4-hydroxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]-2-methyl-3-pyridinyl]-4-[2-[(2-isoquinolin-4-yl-9-propan-2-ylpurin-6-yl)amino]ethyl]phenol?
The InChIKey is QOPGNIVXXIACEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N12O2/c1-27(2)58-25-52-40-44(49-18-16-30-10-13-34(60)14-11-30)54-42(56-46(40)58)33-21-36(29(5)51-23-33)37-20-31(12-15-39(37)61)17-19-50-45-41-47(59(26-53-41)28(3)4)57-43(55-45)38-24-48-22-32-8-6-7-9-35(32)38/h6-15,20-28,60-61H,16-19H2,1-5H3,(H,49,54,56)(H,50,55,57).
What are the key properties of 2-[5-[6-[2-(4-hydroxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]-2-methyl-3-pyridinyl]-4-[2-[(2-isoquinolin-4-yl-9-propan-2-ylpurin-6-yl)amino]ethyl]phenol?
2-[5-[6-[2-(4-hydroxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]-2-methyl-3-pyridinyl]-4-[2-[(2-isoquinolin-4-yl-9-propan-2-ylpurin-6-yl)amino]ethyl]phenol has a molecular weight of 810.97 g/mol, XLogP of 9.10, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-[2-(4-hydroxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]-2-methyl-3-pyridinyl]-4-[2-[(2-isoquinolin-4-yl-9-propan-2-ylpurin-6-yl)amino]ethyl]phenol is sourced from PubChem (CID 123658153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).