2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C96H93F2N25O4 — CID 157162289

IUPAC2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2ccccc2c(=O)n1C1CCN(C)CC1.CCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(C)c2c(=O)n1-c1cc(C)cc(F)c1.CCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(C)c2c(=O)n1-c1ccc(C)cc1.Cc1cc(F)cc(-n2c(C(C)Nc3ncnc4nc[nH]c34)cc3cccc(C)c3c2=O)c1
InChIInChI=1S/C25H23FN6O.C25H24N6O.C24H21FN6O.C22H25N7O/c1-4-19(31-24-22-23(28-12-27-22)29-13-30-24)20-10-16-7-5-6-15(3)21(16)25(33)32(20)18-9-14(2)8-17(26)11-18;1-4-19(30-24-22-23(27-13-26-22)28-14-29-24)20-12-17-7-5-6-16(3)21(17)25(32)31(20)18-10-8-15(2)9-11-18;1-13-7-17(25)10-18(8-13)31-19(9-16-6-4-5-14(2)20(16)24(31)32)15(3)30-23-21-22(27-11-26-21)28-12-29-23;1-14(27-21-19-20(24-12-23-19)25-13-26-21)18-11-15-5-3-4-6-17(15)22(30)29(18)16-7-9-28(2)10-8-16/h5-13,19H,4H2,1-3H3,(H2,27,28,29,30,31);5-14,19H,4H2,1-3H3,(H2,26,27,28,29,30);4-12,15H,1-3H3,(H2,26,27,28,29,30);3-6,11-14,16H,7-10H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyAMNATXAILLTFHZ-UHFFFAOYSA-N
MW1698.97 g/mol
LogP17.51
Rot. Bonds18

About 2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 157162289) has the molecular formula C96H93F2N25O4 and a molecular weight of 1698.97 g/mol. Its IUPAC name is 2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID157162289
Molecular FormulaC96H93F2N25O4
Molecular Weight1698.97 g/mol
Exact Mass1697.78
IUPAC Name2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2ccccc2c(=O)n1C1CCN(C)CC1.CCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(C)c2c(=O)n1-c1cc(C)cc(F)c1.CCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(C)c2c(=O)n1-c1ccc(C)cc1.Cc1cc(F)cc(-n2c(C(C)Nc3ncnc4nc[nH]c34)cc3cccc(C)c3c2=O)c1
InChIInChI=1S/C25H23FN6O.C25H24N6O.C24H21FN6O.C22H25N7O/c1-4-19(31-24-22-23(28-12-27-22)29-13-30-24)20-10-16-7-5-6-15(3)21(16)25(33)32(20)18-9-14(2)8-17(26)11-18;1-4-19(30-24-22-23(27-13-26-22)28-14-29-24)20-12-17-7-5-6-16(3)21(17)25(32)31(20)18-10-8-15(2)9-11-18;1-13-7-17(25)10-18(8-13)31-19(9-16-6-4-5-14(2)20(16)24(31)32)15(3)30-23-21-22(27-11-26-21)28-12-29-23;1-14(27-21-19-20(24-12-23-19)25-13-26-21)18-11-15-5-3-4-6-17(15)22(30)29(18)16-7-9-28(2)10-8-16/h5-13,19H,4H2,1-3H3,(H2,27,28,29,30,31);5-14,19H,4H2,1-3H3,(H2,26,27,28,29,30);4-12,15H,1-3H3,(H2,26,27,28,29,30);3-6,11-14,16H,7-10H2,1-2H3,(H2,23,24,25,26,27)
InChIKeyAMNATXAILLTFHZ-UHFFFAOYSA-N
XLogP17.51
TPSA357.20 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001698.97
LogP ≤ 517.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze 2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;methane;8-methyl-2-(3-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;sulfane
CID 162071163
2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 58008757
8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 67950705
2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008918
8-methyl-2-piperidin-4-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 90131012
8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008982
8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one
CID 161406452
2-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043775
2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118044215
7-fluoro-2-(2-methylphenyl)-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 144835336
3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 159142038

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 157162289) is 2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is CC(Nc1ncnc2nc[nH]c12)c1cc2ccccc2c(=O)n1C1CCN(C)CC1.CCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(C)c2c(=O)n1-c1cc(C)cc(F)c1.CCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(C)c2c(=O)n1-c1ccc(C)cc1.Cc1cc(F)cc(-n2c(C(C)Nc3ncnc4nc[nH]c34)cc3cccc(C)c3c2=O)c1.
What is the InChIKey of 2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is AMNATXAILLTFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O.C25H24N6O.C24H21FN6O.C22H25N7O/c1-4-19(31-24-22-23(28-12-27-22)29-13-30-24)20-10-16-7-5-6-15(3)21(16)25(33)32(20)18-9-14(2)8-17(26)11-18;1-4-19(30-24-22-23(27-13-26-22)28-14-29-24)20-12-17-7-5-6-16(3)21(17)25(32)31(20)18-10-8-15(2)9-11-18;1-13-7-17(25)10-18(8-13)31-19(9-16-6-4-5-14(2)20(16)24(31)32)15(3)30-23-21-22(27-11-26-21)28-12-29-23;1-14(27-21-19-20(24-12-23-19)25-13-26-21)18-11-15-5-3-4-6-17(15)22(30)29(18)16-7-9-28(2)10-8-16/h5-13,19H,4H2,1-3H3,(H2,27,28,29,30,31);5-14,19H,4H2,1-3H3,(H2,26,27,28,29,30);4-12,15H,1-3H3,(H2,26,27,28,29,30);3-6,11-14,16H,7-10H2,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 1698.97 g/mol, XLogP of 17.51, 18 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 157162289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).