3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-[methyl(7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C97H89FN24O4 — CID 157267732

IUPAC3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-[methyl(7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCCN(Cc1cc2cccc(C)c2c(=O)n1-c1ccccc1C)c1ncnc2nc[nH]c12.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(-c3ccccc3F)c(=O)c12.Cc1ccccc1-n1c(C(C)N(C)c2ncnc3nc[nH]c23)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(C(C)Nc2ncnc3nc[nH]c23)cc2cccc(C)c2c1=O
InChIInChI=1S/2C25H24N6O.C24H22N6O.C23H19FN6O/c1-15-8-5-6-11-19(15)31-20(12-18-10-7-9-16(2)21(18)25(31)32)17(3)30(4)24-22-23(27-13-26-22)28-14-29-24;1-4-30(24-22-23(27-14-26-22)28-15-29-24)13-19-12-18-10-7-9-17(3)21(18)25(32)31(19)20-11-6-5-8-16(20)2;1-14-7-4-5-10-18(14)30-19(11-17-9-6-8-15(2)20(17)24(30)31)16(3)29-23-21-22(26-12-25-21)27-13-28-23;1-13-6-5-7-15-10-18(14(2)29-22-20-21(26-11-25-20)27-12-28-22)30(23(31)19(13)15)17-9-4-3-8-16(17)24/h5-14,17H,1-4H3,(H,26,27,28,29);5-12,14-15H,4,13H2,1-3H3,(H,26,27,28,29);4-13,16H,1-3H3,(H2,25,26,27,28,29);3-12,14H,1-2H3,(H2,25,26,27,28,29)
InChIKeyAYEMDXQJFQZAOP-UHFFFAOYSA-N
MW1673.94 g/mol
LogP17.50
Rot. Bonds17

About 3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-[methyl(7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-[methyl(7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 157267732) has the molecular formula C97H89FN24O4 and a molecular weight of 1673.94 g/mol. Its IUPAC name is 3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-[methyl(7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-[methyl(7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID157267732
Molecular FormulaC97H89FN24O4
Molecular Weight1673.94 g/mol
Exact Mass1672.75
IUPAC Name3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-[methyl(7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCCN(Cc1cc2cccc(C)c2c(=O)n1-c1ccccc1C)c1ncnc2nc[nH]c12.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(-c3ccccc3F)c(=O)c12.Cc1ccccc1-n1c(C(C)N(C)c2ncnc3nc[nH]c23)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(C(C)Nc2ncnc3nc[nH]c23)cc2cccc(C)c2c1=O
InChIInChI=1S/2C25H24N6O.C24H22N6O.C23H19FN6O/c1-15-8-5-6-11-19(15)31-20(12-18-10-7-9-16(2)21(18)25(31)32)17(3)30(4)24-22-23(27-13-26-22)28-14-29-24;1-4-30(24-22-23(27-14-26-22)28-15-29-24)13-19-12-18-10-7-9-17(3)21(18)25(32)31(19)20-11-6-5-8-16(20)2;1-14-7-4-5-10-18(14)30-19(11-17-9-6-8-15(2)20(17)24(30)31)16(3)29-23-21-22(26-12-25-21)27-13-28-23;1-13-6-5-7-15-10-18(14(2)29-22-20-21(26-11-25-20)27-12-28-22)30(23(31)19(13)15)17-9-4-3-8-16(17)24/h5-14,17H,1-4H3,(H,26,27,28,29);5-12,14-15H,4,13H2,1-3H3,(H,26,27,28,29);4-13,16H,1-3H3,(H2,25,26,27,28,29);3-12,14H,1-2H3,(H2,25,26,27,28,29)
InChIKeyAYEMDXQJFQZAOP-UHFFFAOYSA-N
XLogP17.50
TPSA336.38 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001673.94
LogP ≤ 517.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-[methyl(7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one with MolForge

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Related Compounds

2-cyclopropyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 158122077
2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044308
8-chloro-2-(2-fluoro-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044016
8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008703
2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044045
8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 67950705
2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 58008757
2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008918
3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 159142038
3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one
CID 58009073
7-fluoro-2-(2-methylphenyl)-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 144835336
2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one
CID 77153722

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-[methyl(7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-[methyl(7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 157267732) is 3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-[methyl(7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-[methyl(7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-[methyl(7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is CCN(Cc1cc2cccc(C)c2c(=O)n1-c1ccccc1C)c1ncnc2nc[nH]c12.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(-c3ccccc3F)c(=O)c12.Cc1ccccc1-n1c(C(C)N(C)c2ncnc3nc[nH]c23)cc2cccc(C)c2c1=O.Cc1ccccc1-n1c(C(C)Nc2ncnc3nc[nH]c23)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-[methyl(7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is AYEMDXQJFQZAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H24N6O.C24H22N6O.C23H19FN6O/c1-15-8-5-6-11-19(15)31-20(12-18-10-7-9-16(2)21(18)25(31)32)17(3)30(4)24-22-23(27-13-26-22)28-14-29-24;1-4-30(24-22-23(27-14-26-22)28-15-29-24)13-19-12-18-10-7-9-17(3)21(18)25(32)31(19)20-11-6-5-8-16(20)2;1-14-7-4-5-10-18(14)30-19(11-17-9-6-8-15(2)20(17)24(30)31)16(3)29-23-21-22(26-12-25-21)27-13-28-23;1-13-6-5-7-15-10-18(14(2)29-22-20-21(26-11-25-20)27-12-28-22)30(23(31)19(13)15)17-9-4-3-8-16(17)24/h5-14,17H,1-4H3,(H,26,27,28,29);5-12,14-15H,4,13H2,1-3H3,(H,26,27,28,29);4-13,16H,1-3H3,(H2,25,26,27,28,29);3-12,14H,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-[methyl(7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-[methyl(7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 1673.94 g/mol, XLogP of 17.50, 17 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(7H-purin-6-yl)amino]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-[methyl(7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-methyl-2-(2-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 157267732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).