2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-7H-purin-6-amine

C23H24N6O — CID 117083517

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-7H-purin-6-amine
SMILESCOc1ccc(CCNc2nc(N3CCc4ccccc4C3)nc3nc[nH]c23)cc1
InChIInChI=1S/C23H24N6O/c1-30-19-8-6-16(7-9-19)10-12-24-21-20-22(26-15-25-20)28-23(27-21)29-13-11-17-4-2-3-5-18(17)14-29/h2-9,15H,10-14H2,1H3,(H2,24,25,26,27,28)
InChIKeyMTJTXUFGXDYSBX-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.58
Rot. Bonds6

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-7H-purin-6-amine

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-7H-purin-6-amine (PubChem CID 117083517) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-7H-purin-6-amine.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-7H-purin-6-amine
PubChem CID117083517
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-7H-purin-6-amine
SMILESCOc1ccc(CCNc2nc(N3CCc4ccccc4C3)nc3nc[nH]c23)cc1
InChIInChI=1S/C23H24N6O/c1-30-19-8-6-16(7-9-19)10-12-24-21-20-22(26-15-25-20)28-23(27-21)29-13-11-17-4-2-3-5-18(17)14-29/h2-9,15H,10-14H2,1H3,(H2,24,25,26,27,28)
InChIKeyMTJTXUFGXDYSBX-UHFFFAOYSA-N
XLogP3.58
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-7H-purin-6-amine?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-7H-purin-6-amine (CID 117083517) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-7H-purin-6-amine.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-7H-purin-6-amine?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-7H-purin-6-amine is COc1ccc(CCNc2nc(N3CCc4ccccc4C3)nc3nc[nH]c23)cc1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-7H-purin-6-amine?
The InChIKey is MTJTXUFGXDYSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-30-19-8-6-16(7-9-19)10-12-24-21-20-22(26-15-25-20)28-23(27-21)29-13-11-17-4-2-3-5-18(17)14-29/h2-9,15H,10-14H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-7H-purin-6-amine?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-7H-purin-6-amine has a molecular weight of 400.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-7H-purin-6-amine is sourced from PubChem (CID 117083517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).