3-bromoprop-1-yne;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methylpurine-2,6-dione

C42H41BrN8O8 — CID 159612530

IUPAC3-bromoprop-1-yne;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methylpurine-2,6-dione
SMILESC#CCBr.C#CCn1c(=O)c2c(nc(C#Cc3ccc(OC)c(OC)c3)n2C)n(CC)c1=O.CCn1c(=O)[nH]c(=O)c2c1nc(C#Cc1ccc(OC)c(OC)c1)n2C
InChIInChI=1S/C21H20N4O4.C18H18N4O4.C3H3Br/c1-6-12-25-20(26)18-19(24(7-2)21(25)27)22-17(23(18)3)11-9-14-8-10-15(28-4)16(13-14)29-5;1-5-22-16-15(17(23)20-18(22)24)21(2)14(19-16)9-7-11-6-8-12(25-3)13(10-11)26-4;1-2-3-4/h1,8,10,13H,7,12H2,2-5H3;6,8,10H,5H2,1-4H3,(H,20,23,24);1H,3H2
InChIKeyMMWLZKZWKBGLIA-UHFFFAOYSA-N
MW865.74 g/mol
LogP2.84
Rot. Bonds7

About 3-bromoprop-1-yne;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methylpurine-2,6-dione

3-bromoprop-1-yne;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methylpurine-2,6-dione (PubChem CID 159612530) has the molecular formula C42H41BrN8O8 and a molecular weight of 865.74 g/mol. Its IUPAC name is 3-bromoprop-1-yne;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-bromoprop-1-yne;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methylpurine-2,6-dione
PubChem CID159612530
Molecular FormulaC42H41BrN8O8
Molecular Weight865.74 g/mol
Exact Mass864.22
IUPAC Name3-bromoprop-1-yne;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methylpurine-2,6-dione
SMILESC#CCBr.C#CCn1c(=O)c2c(nc(C#Cc3ccc(OC)c(OC)c3)n2C)n(CC)c1=O.CCn1c(=O)[nH]c(=O)c2c1nc(C#Cc1ccc(OC)c(OC)c1)n2C
InChIInChI=1S/C21H20N4O4.C18H18N4O4.C3H3Br/c1-6-12-25-20(26)18-19(24(7-2)21(25)27)22-17(23(18)3)11-9-14-8-10-15(28-4)16(13-14)29-5;1-5-22-16-15(17(23)20-18(22)24)21(2)14(19-16)9-7-11-6-8-12(25-3)13(10-11)26-4;1-2-3-4/h1,8,10,13H,7,12H2,2-5H3;6,8,10H,5H2,1-4H3,(H,20,23,24);1H,3H2
InChIKeyMMWLZKZWKBGLIA-UHFFFAOYSA-N
XLogP2.84
TPSA171.42 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.74
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-bromoprop-1-yne;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methylpurine-2,6-dione with MolForge

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Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
8-((1E)-2-(3,4-Dimethoxyphenyl)ethenyl)-1,3-diethyl-3,9-dihydro-1H-purine-2,6-dione
CID 6445788
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,4-dimethoxyphenyl)ethenyl)-1,3-dipropyl-7-methyl-, (Z)-
CID 6448794
8-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-7-(111C)methyl-1,3-dipropylpurine-2,6-dione
CID 5462119
8-[(1,3-benzodioxol-5-ylmethyl)amino]-7-benzyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 657477
Istradefylline Impurity 2
CID 198792
8-[2-(3,4-Dimethoxy-phenyl)-vinyl]-1,3,7-trimethyl-3,7-dihydro-purine-2,6-dione
CID 9841629
(E)-8-(3,4-dimethoxystyryl)-1,3-dipropylxanthine
CID 10475986
Purin-2,6-dione, 1,3-dimethyl-8-[2-[3,4-dimethoxyphenyl]ethenyl]-
CID 5379235
8-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-7-ethyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 663407
9-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-fluorophenyl)methyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 666305

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-yne;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methylpurine-2,6-dione?
The IUPAC name of 3-bromoprop-1-yne;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methylpurine-2,6-dione (CID 159612530) is 3-bromoprop-1-yne;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-bromoprop-1-yne;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methylpurine-2,6-dione?
The canonical SMILES for 3-bromoprop-1-yne;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methylpurine-2,6-dione is C#CCBr.C#CCn1c(=O)c2c(nc(C#Cc3ccc(OC)c(OC)c3)n2C)n(CC)c1=O.CCn1c(=O)[nH]c(=O)c2c1nc(C#Cc1ccc(OC)c(OC)c1)n2C.
What is the InChIKey of 3-bromoprop-1-yne;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methylpurine-2,6-dione?
The InChIKey is MMWLZKZWKBGLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4.C18H18N4O4.C3H3Br/c1-6-12-25-20(26)18-19(24(7-2)21(25)27)22-17(23(18)3)11-9-14-8-10-15(28-4)16(13-14)29-5;1-5-22-16-15(17(23)20-18(22)24)21(2)14(19-16)9-7-11-6-8-12(25-3)13(10-11)26-4;1-2-3-4/h1,8,10,13H,7,12H2,2-5H3;6,8,10H,5H2,1-4H3,(H,20,23,24);1H,3H2.
What are the key properties of 3-bromoprop-1-yne;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methylpurine-2,6-dione?
3-bromoprop-1-yne;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methylpurine-2,6-dione has a molecular weight of 865.74 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-yne;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methyl-1-prop-2-ynylpurine-2,6-dione;8-[2-(3,4-dimethoxyphenyl)ethynyl]-3-ethyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 159612530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).