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

C113H100F2N30O5 — CID 158122077

IUPAC2-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
SMILESCCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(C)c2c(=O)n1-c1ccccc1.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(-c3ccc(F)cc3)c(=O)c12.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(-c3ccccc3F)c(=O)c12.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(C3CC3)c(=O)c12
InChIInChI=1S/C24H22N6O.2C23H19FN6O.C23H20N6O.C20H20N6O/c1-3-18(29-23-21-22(26-13-25-21)27-14-28-23)19-12-16-9-7-8-15(2)20(16)24(31)30(19)17-10-5-4-6-11-17;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;1-13-4-3-5-15-10-18(14(2)29-22-20-21(26-11-25-20)27-12-28-22)30(23(31)19(13)15)17-8-6-16(24)7-9-17;1-14-7-6-8-16-11-18(29(23(30)19(14)16)17-9-4-3-5-10-17)15(2)28-22-20-21(25-12-24-20)26-13-27-22;1-11-4-3-5-13-8-15(26(14-6-7-14)20(27)16(11)13)12(2)25-19-17-18(22-9-21-17)23-10-24-19/h4-14,18H,3H2,1-2H3,(H2,25,26,27,28,29);2*3-12,14H,1-2H3,(H2,25,26,27,28,29);3-13,15H,1-2H3,(H2,24,25,26,27,28);3-5,8-10,12,14H,6-7H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyFRSNEXVPPOJPDG-UHFFFAOYSA-N
MW1996.24 g/mol
LogP20.71
Rot. Bonds21

About 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

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 (PubChem CID 158122077) has the molecular formula C113H100F2N30O5 and a molecular weight of 1996.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158122077
Molecular FormulaC113H100F2N30O5
Molecular Weight1996.24 g/mol
Exact Mass1994.85
IUPAC Name2-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
SMILESCCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(C)c2c(=O)n1-c1ccccc1.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(-c3ccc(F)cc3)c(=O)c12.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(-c3ccccc3F)c(=O)c12.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(C3CC3)c(=O)c12
InChIInChI=1S/C24H22N6O.2C23H19FN6O.C23H20N6O.C20H20N6O/c1-3-18(29-23-21-22(26-13-25-21)27-14-28-23)19-12-16-9-7-8-15(2)20(16)24(31)30(19)17-10-5-4-6-11-17;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;1-13-4-3-5-15-10-18(14(2)29-22-20-21(26-11-25-20)27-12-28-22)30(23(31)19(13)15)17-8-6-16(24)7-9-17;1-14-7-6-8-16-11-18(29(23(30)19(14)16)17-9-4-3-5-10-17)15(2)28-22-20-21(25-12-24-20)26-13-27-22;1-11-4-3-5-13-8-15(26(14-6-7-14)20(27)16(11)13)12(2)25-19-17-18(22-9-21-17)23-10-24-19/h4-14,18H,3H2,1-2H3,(H2,25,26,27,28,29);2*3-12,14H,1-2H3,(H2,25,26,27,28,29);3-13,15H,1-2H3,(H2,24,25,26,27,28);3-5,8-10,12,14H,6-7H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyFRSNEXVPPOJPDG-UHFFFAOYSA-N
XLogP20.71
TPSA442.45 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds21
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001996.24
LogP ≤ 520.71
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Analyze 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 with MolForge

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Related Compounds

2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 58008757
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
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
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
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
2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118044215
2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044308
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
7-fluoro-2-(2-methylphenyl)-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 144835336
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(C)c2c(=O)n1-c1ccccc1.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(-c3ccc(F)cc3)c(=O)c12.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(-c3ccccc3F)c(=O)c12.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(C3CC3)c(=O)c12.
What is the InChIKey of 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?
The InChIKey is FRSNEXVPPOJPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O.2C23H19FN6O.C23H20N6O.C20H20N6O/c1-3-18(29-23-21-22(26-13-25-21)27-14-28-23)19-12-16-9-7-8-15(2)20(16)24(31)30(19)17-10-5-4-6-11-17;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;1-13-4-3-5-15-10-18(14(2)29-22-20-21(26-11-25-20)27-12-28-22)30(23(31)19(13)15)17-8-6-16(24)7-9-17;1-14-7-6-8-16-11-18(29(23(30)19(14)16)17-9-4-3-5-10-17)15(2)28-22-20-21(25-12-24-20)26-13-27-22;1-11-4-3-5-13-8-15(26(14-6-7-14)20(27)16(11)13)12(2)25-19-17-18(22-9-21-17)23-10-24-19/h4-14,18H,3H2,1-2H3,(H2,25,26,27,28,29);2*3-12,14H,1-2H3,(H2,25,26,27,28,29);3-13,15H,1-2H3,(H2,24,25,26,27,28);3-5,8-10,12,14H,6-7H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 1996.24 g/mol, XLogP of 20.71, 21 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158122077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).