6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methylpurin-2-amine

C27H32N6O4 — CID 23365531

IUPAC6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methylpurin-2-amine
SMILESCOc1ccc(CCNc2nc(N3CCc4cc(OC)c(OC)cc4C3)c3ncn(C)c3n2)cc1OC
InChIInChI=1S/C27H32N6O4/c1-32-16-29-24-25(32)30-27(28-10-8-17-6-7-20(34-2)21(12-17)35-3)31-26(24)33-11-9-18-13-22(36-4)23(37-5)14-19(18)15-33/h6-7,12-14,16H,8-11,15H2,1-5H3,(H,28,30,31)
InChIKeyFHNPSDSMJPUFFN-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.62
Rot. Bonds9

About 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methylpurin-2-amine

6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methylpurin-2-amine (PubChem CID 23365531) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methylpurin-2-amine.

Molecular Properties

Compound Name6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methylpurin-2-amine
PubChem CID23365531
Molecular FormulaC27H32N6O4
Molecular Weight504.59 g/mol
Exact Mass504.25
IUPAC Name6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methylpurin-2-amine
SMILESCOc1ccc(CCNc2nc(N3CCc4cc(OC)c(OC)cc4C3)c3ncn(C)c3n2)cc1OC
InChIInChI=1S/C27H32N6O4/c1-32-16-29-24-25(32)30-27(28-10-8-17-6-7-20(34-2)21(12-17)35-3)31-26(24)33-11-9-18-13-22(36-4)23(37-5)14-19(18)15-33/h6-7,12-14,16H,8-11,15H2,1-5H3,(H,28,30,31)
InChIKeyFHNPSDSMJPUFFN-UHFFFAOYSA-N
XLogP3.62
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methylpurin-2-amine?
The IUPAC name of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methylpurin-2-amine (CID 23365531) is 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methylpurin-2-amine.
What is the SMILES notation for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methylpurin-2-amine?
The canonical SMILES for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methylpurin-2-amine is COc1ccc(CCNc2nc(N3CCc4cc(OC)c(OC)cc4C3)c3ncn(C)c3n2)cc1OC.
What is the InChIKey of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methylpurin-2-amine?
The InChIKey is FHNPSDSMJPUFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-32-16-29-24-25(32)30-27(28-10-8-17-6-7-20(34-2)21(12-17)35-3)31-26(24)33-11-9-18-13-22(36-4)23(37-5)14-19(18)15-33/h6-7,12-14,16H,8-11,15H2,1-5H3,(H,28,30,31).
What are the key properties of 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methylpurin-2-amine?
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methylpurin-2-amine has a molecular weight of 504.59 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methylpurin-2-amine is sourced from PubChem (CID 23365531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).