N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine

C24H26N6 — CID 117081135

IUPACN-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(N3CCc4ccccc4C3)nc21
InChIInChI=1S/C24H26N6/c1-17(2)30-16-26-21-22(25-14-18-8-4-3-5-9-18)27-24(28-23(21)30)29-13-12-19-10-6-7-11-20(19)15-29/h3-11,16-17H,12-15H2,1-2H3,(H,25,27,28)
InChIKeyLARVZOVMXLEXMU-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.58
Rot. Bonds5

About N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine

N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine (PubChem CID 117081135) has the molecular formula C24H26N6 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound NameN-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine
PubChem CID117081135
Molecular FormulaC24H26N6
Molecular Weight398.51 g/mol
Exact Mass398.22
IUPAC NameN-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(N3CCc4ccccc4C3)nc21
InChIInChI=1S/C24H26N6/c1-17(2)30-16-26-21-22(25-14-18-8-4-3-5-9-18)27-24(28-23(21)30)29-13-12-19-10-6-7-11-20(19)15-29/h3-11,16-17H,12-15H2,1-2H3,(H,25,27,28)
InChIKeyLARVZOVMXLEXMU-UHFFFAOYSA-N
XLogP4.58
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine?
The IUPAC name of N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine (CID 117081135) is N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine?
The canonical SMILES for N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(NCc3ccccc3)nc(N3CCc4ccccc4C3)nc21.
What is the InChIKey of N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine?
The InChIKey is LARVZOVMXLEXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6/c1-17(2)30-16-26-21-22(25-14-18-8-4-3-5-9-18)27-24(28-23(21)30)29-13-12-19-10-6-7-11-20(19)15-29/h3-11,16-17H,12-15H2,1-2H3,(H,25,27,28).
What are the key properties of N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine?
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine has a molecular weight of 398.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 117081135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).