2-[4-[2-[1-ethyl-3-[4-[3-ethyl-8-[2-[3-methoxy-4-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethynyl]-7-methyl-2,6-dioxopurin-1-yl]butyl]-7-methyl-2,6-dioxopurin-8-yl]ethynyl]-2-methoxyphenoxy]-N-methylacetamide

C47H53N11O10 — CID 123721210

IUPAC2-[4-[2-[1-ethyl-3-[4-[3-ethyl-8-[2-[3-methoxy-4-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethynyl]-7-methyl-2,6-dioxopurin-1-yl]butyl]-7-methyl-2,6-dioxopurin-8-yl]ethynyl]-2-methoxyphenoxy]-N-methylacetamide
SMILESCCn1c(=O)c2c(nc(C#Cc3ccc(OCC(=O)NC)c(OC)c3)n2C)n(CCCCn2c(=O)c3c(nc(C#Cc4ccc(OCC(=O)N5CCNCC5)c(OC)c4)n3C)n(CC)c2=O)c1=O
InChIInChI=1S/C47H53N11O10/c1-8-55-42-40(52(4)36(50-42)18-14-31-13-17-33(35(27-31)66-7)68-29-39(60)54-24-20-49-21-25-54)45(62)58(46(55)63)23-11-10-22-57-43-41(44(61)56(9-2)47(57)64)53(5)37(51-43)19-15-30-12-16-32(34(26-30)65-6)67-28-38(59)48-3/h12-13,16-17,26-27,49H,8-11,20-25,28-29H2,1-7H3,(H,48,59)
InChIKeyJIPCBUHAKGRZEW-UHFFFAOYSA-N
MW932.01 g/mol
LogP0.38
Rot. Bonds15

About 2-[4-[2-[1-ethyl-3-[4-[3-ethyl-8-[2-[3-methoxy-4-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethynyl]-7-methyl-2,6-dioxopurin-1-yl]butyl]-7-methyl-2,6-dioxopurin-8-yl]ethynyl]-2-methoxyphenoxy]-N-methylacetamide

2-[4-[2-[1-ethyl-3-[4-[3-ethyl-8-[2-[3-methoxy-4-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethynyl]-7-methyl-2,6-dioxopurin-1-yl]butyl]-7-methyl-2,6-dioxopurin-8-yl]ethynyl]-2-methoxyphenoxy]-N-methylacetamide (PubChem CID 123721210) has the molecular formula C47H53N11O10 and a molecular weight of 932.01 g/mol. Its IUPAC name is 2-[4-[2-[1-ethyl-3-[4-[3-ethyl-8-[2-[3-methoxy-4-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethynyl]-7-methyl-2,6-dioxopurin-1-yl]butyl]-7-methyl-2,6-dioxopurin-8-yl]ethynyl]-2-methoxyphenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[2-[1-ethyl-3-[4-[3-ethyl-8-[2-[3-methoxy-4-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethynyl]-7-methyl-2,6-dioxopurin-1-yl]butyl]-7-methyl-2,6-dioxopurin-8-yl]ethynyl]-2-methoxyphenoxy]-N-methylacetamide
PubChem CID123721210
Molecular FormulaC47H53N11O10
Molecular Weight932.01 g/mol
Exact Mass931.40
IUPAC Name2-[4-[2-[1-ethyl-3-[4-[3-ethyl-8-[2-[3-methoxy-4-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethynyl]-7-methyl-2,6-dioxopurin-1-yl]butyl]-7-methyl-2,6-dioxopurin-8-yl]ethynyl]-2-methoxyphenoxy]-N-methylacetamide
SMILESCCn1c(=O)c2c(nc(C#Cc3ccc(OCC(=O)NC)c(OC)c3)n2C)n(CCCCn2c(=O)c3c(nc(C#Cc4ccc(OCC(=O)N5CCNCC5)c(OC)c4)n3C)n(CC)c2=O)c1=O
InChIInChI=1S/C47H53N11O10/c1-8-55-42-40(52(4)36(50-42)18-14-31-13-17-33(35(27-31)66-7)68-29-39(60)54-24-20-49-21-25-54)45(62)58(46(55)63)23-11-10-22-57-43-41(44(61)56(9-2)47(57)64)53(5)37(51-43)19-15-30-12-16-32(34(26-30)65-6)67-28-38(59)48-3/h12-13,16-17,26-27,49H,8-11,20-25,28-29H2,1-7H3,(H,48,59)
InChIKeyJIPCBUHAKGRZEW-UHFFFAOYSA-N
XLogP0.38
TPSA222.00 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.01
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-[2-[1-ethyl-3-[4-[3-ethyl-8-[2-[3-methoxy-4-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethynyl]-7-methyl-2,6-dioxopurin-1-yl]butyl]-7-methyl-2,6-dioxopurin-8-yl]ethynyl]-2-methoxyphenoxy]-N-methylacetamide with MolForge

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Related Compounds

3-Butyl-8-(3-ethoxy-4-propoxyphenyl)-7-(2-methoxyethyl)purine-2,6-dione
CID 3291517
8-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione;8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
CID 56666074
2-[4-[2-(1,3-dibutyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]-N-(2-morpholin-4-ylethyl)acetamide
CID 145979018
2-[4-[2-(1,3-dibutyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]-N-(3-imidazol-1-ylpropyl)acetamide
CID 145979285
2-[4-[2-(1,3-dibutyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]-N-[2-(diethylamino)ethyl]acetamide
CID 145981370
2-[4-[2-(2,4-dioxo-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 145981689
2-[4-[2-(2,4-dioxo-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 145986422
N-[3-(diethylamino)propyl]-2-[4-[2-(2,4-dioxo-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]acetamide
CID 145986838
2-[4-[2-(1,3-dibutyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]-N-[3-(diethylamino)propyl]acetamide
CID 145987354
N-[3-(cyclohexylamino)propyl]-2-[4-[2-(1,3-dibutyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]acetamide
CID 145988962
N-benzyl-2-[4-[2-(2,4-dioxo-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]acetamide
CID 145989441
N-benzyl-2-[4-[2-(1,3-dibutyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]acetamide
CID 145989810

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-ethyl-3-[4-[3-ethyl-8-[2-[3-methoxy-4-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethynyl]-7-methyl-2,6-dioxopurin-1-yl]butyl]-7-methyl-2,6-dioxopurin-8-yl]ethynyl]-2-methoxyphenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[2-[1-ethyl-3-[4-[3-ethyl-8-[2-[3-methoxy-4-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethynyl]-7-methyl-2,6-dioxopurin-1-yl]butyl]-7-methyl-2,6-dioxopurin-8-yl]ethynyl]-2-methoxyphenoxy]-N-methylacetamide (CID 123721210) is 2-[4-[2-[1-ethyl-3-[4-[3-ethyl-8-[2-[3-methoxy-4-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethynyl]-7-methyl-2,6-dioxopurin-1-yl]butyl]-7-methyl-2,6-dioxopurin-8-yl]ethynyl]-2-methoxyphenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[2-[1-ethyl-3-[4-[3-ethyl-8-[2-[3-methoxy-4-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethynyl]-7-methyl-2,6-dioxopurin-1-yl]butyl]-7-methyl-2,6-dioxopurin-8-yl]ethynyl]-2-methoxyphenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[2-[1-ethyl-3-[4-[3-ethyl-8-[2-[3-methoxy-4-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethynyl]-7-methyl-2,6-dioxopurin-1-yl]butyl]-7-methyl-2,6-dioxopurin-8-yl]ethynyl]-2-methoxyphenoxy]-N-methylacetamide is CCn1c(=O)c2c(nc(C#Cc3ccc(OCC(=O)NC)c(OC)c3)n2C)n(CCCCn2c(=O)c3c(nc(C#Cc4ccc(OCC(=O)N5CCNCC5)c(OC)c4)n3C)n(CC)c2=O)c1=O.
What is the InChIKey of 2-[4-[2-[1-ethyl-3-[4-[3-ethyl-8-[2-[3-methoxy-4-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethynyl]-7-methyl-2,6-dioxopurin-1-yl]butyl]-7-methyl-2,6-dioxopurin-8-yl]ethynyl]-2-methoxyphenoxy]-N-methylacetamide?
The InChIKey is JIPCBUHAKGRZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53N11O10/c1-8-55-42-40(52(4)36(50-42)18-14-31-13-17-33(35(27-31)66-7)68-29-39(60)54-24-20-49-21-25-54)45(62)58(46(55)63)23-11-10-22-57-43-41(44(61)56(9-2)47(57)64)53(5)37(51-43)19-15-30-12-16-32(34(26-30)65-6)67-28-38(59)48-3/h12-13,16-17,26-27,49H,8-11,20-25,28-29H2,1-7H3,(H,48,59).
What are the key properties of 2-[4-[2-[1-ethyl-3-[4-[3-ethyl-8-[2-[3-methoxy-4-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethynyl]-7-methyl-2,6-dioxopurin-1-yl]butyl]-7-methyl-2,6-dioxopurin-8-yl]ethynyl]-2-methoxyphenoxy]-N-methylacetamide?
2-[4-[2-[1-ethyl-3-[4-[3-ethyl-8-[2-[3-methoxy-4-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethynyl]-7-methyl-2,6-dioxopurin-1-yl]butyl]-7-methyl-2,6-dioxopurin-8-yl]ethynyl]-2-methoxyphenoxy]-N-methylacetamide has a molecular weight of 932.01 g/mol, XLogP of 0.38, 15 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1-ethyl-3-[4-[3-ethyl-8-[2-[3-methoxy-4-(2-oxo-2-piperazin-1-ylethoxy)phenyl]ethynyl]-7-methyl-2,6-dioxopurin-1-yl]butyl]-7-methyl-2,6-dioxopurin-8-yl]ethynyl]-2-methoxyphenoxy]-N-methylacetamide is sourced from PubChem (CID 123721210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).