3-[(6-aminopurin-9-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;7H-pyrrolo[3,2-d]pyrimidin-4-amine

C47H42BrN11O2 — CID 160664819

About 3-[(6-aminopurin-9-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;7H-pyrrolo[3,2-d]pyrimidin-4-amine

3-[(6-aminopurin-9-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;7H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 160664819) has the molecular formula C47H42BrN11O2 and a molecular weight of 872.83 g/mol. Its IUPAC name is 3-[(6-aminopurin-9-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;7H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[(6-aminopurin-9-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;7H-pyrrolo[3,2-d]pyrimidin-4-amine
• PubChem CID: 160664819
• Molecular Formula: C47H42BrN11O2
• Molecular Weight: 872.83 g/mol
• Exact Mass: 871.27
• IUPAC Name: 3-[(6-aminopurin-9-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;7H-pyrrolo[3,2-d]pyrimidin-4-amine
• SMILES: Cc1ccccc1-n1c(CBr)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)cc2cccc(C)c2c1=O.Nc1ncnc2c1N=CC2
• InChI: InChI=1S/C23H20N6O.C18H16BrNO.C6H6N4/c1-14-6-3-4-9-18(14)29-17(10-16-8-5-7-15(2)19(16)23(29)30)11-28-13-27-20-21(24)25-12-26-22(20)28;1-12-6-3-4-9-16(12)20-15(11-19)10-14-8-5-7-13(2)17(14)18(20)21;7-6-5-4(1-2-8-5)9-3-10-6/h3-10,12-13H,11H2,1-2H3,(H2,24,25,26);3-10H,11H2,1-2H3;2-3H,1H2,(H2,7,9,10)
• InChIKey: RMDNGXHLPVQSMV-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 177.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.83
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(6-aminopurin-9-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;7H-pyrrolo[3,2-d]pyrimidin-4-amine?

The IUPAC name of 3-[(6-aminopurin-9-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;7H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 160664819) is 3-[(6-aminopurin-9-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;7H-pyrrolo[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 3-[(6-aminopurin-9-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;7H-pyrrolo[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 3-[(6-aminopurin-9-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;7H-pyrrolo[3,2-d]pyrimidin-4-amine is Cc1ccccc1-n1c(CBr)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)cc2cccc(C)c2c1=O.Nc1ncnc2c1N=CC2.

What is the InChIKey of 3-[(6-aminopurin-9-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;7H-pyrrolo[3,2-d]pyrimidin-4-amine?

The InChIKey is RMDNGXHLPVQSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O.C18H16BrNO.C6H6N4/c1-14-6-3-4-9-18(14)29-17(10-16-8-5-7-15(2)19(16)23(29)30)11-28-13-27-20-21(24)25-12-26-22(20)28;1-12-6-3-4-9-16(12)20-15(11-19)10-14-8-5-7-13(2)17(14)18(20)21;7-6-5-4(1-2-8-5)9-3-10-6/h3-10,12-13H,11H2,1-2H3,(H2,24,25,26);3-10H,11H2,1-2H3;2-3H,1H2,(H2,7,9,10).

What are the key properties of 3-[(6-aminopurin-9-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;7H-pyrrolo[3,2-d]pyrimidin-4-amine?

3-[(6-aminopurin-9-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;7H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 872.83 g/mol, XLogP of 8.20, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-aminopurin-9-yl)methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-(bromomethyl)-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;7H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 160664819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).