3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one

C234H202Cl7N57O14 — CID 159463216

IUPAC3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCC(=O)c1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(C)c4c(=O)n3-c3ccccc3)c12.CC(=O)c1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(C)c4c(=O)n3C3CC3)c12.CC(=O)c1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.CNC(=O)c1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.C[C@H](Nc1ncnc2[nH]cc(Cl)c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(C)c4c(=O)n3-c3ccccc3)c12.Cc1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(Cl)c34)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(Cl)c34)n(C3CC3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]ccc34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C25H22N6O2.C24H20ClN7O2.C24H19ClN6O2.C24H20ClN5O.C24H22N6O.C24H21N5O.C23H17Cl2N5O.C23H19ClN6O.C22H22N6O2.C21H20ClN5O/c1-14-8-7-9-17-12-19(31(25(33)20(14)17)18-10-5-4-6-11-18)15(2)28-23-21-22(16(3)32)29-30-24(21)27-13-26-23;1-13(29-21-19-20(23(33)26-2)30-31-22(19)28-12-27-21)17-11-14-7-6-10-16(25)18(14)24(34)32(17)15-8-4-3-5-9-15;1-13(28-22-20-21(14(2)32)29-30-23(20)27-12-26-22)18-11-15-7-6-10-17(25)19(15)24(33)31(18)16-8-4-3-5-9-16;1-14-7-6-8-16-11-19(30(24(31)20(14)16)17-9-4-3-5-10-17)15(2)29-23-21-18(25)12-26-22(21)27-13-28-23;1-14-8-7-9-17-12-19(30(24(31)20(14)17)18-10-5-4-6-11-18)15(2)27-22-21-16(3)28-29-23(21)26-13-25-22;1-15-7-6-8-17-13-20(29(24(30)21(15)17)18-9-4-3-5-10-18)16(2)28-23-19-11-12-25-22(19)26-14-27-23;1-13(29-22-20-17(25)11-26-21(20)27-12-28-22)18-10-14-6-5-9-16(24)19(14)23(31)30(18)15-7-3-2-4-8-15;1-13(27-21-19-14(2)28-29-22(19)26-12-25-21)18-11-15-7-6-10-17(24)20(15)23(31)30(18)16-8-4-3-5-9-16;1-11-5-4-6-14-9-16(28(15-7-8-15)22(30)17(11)14)12(2)25-20-18-19(13(3)29)26-27-21(18)24-10-23-20;1-11-4-3-5-13-8-16(27(14-6-7-14)21(28)17(11)13)12(2)26-20-18-15(22)9-23-19(18)24-10-25-20/h4-13,15H,1-3H3,(H2,26,27,28,29,30);3-13H,1-2H3,(H,26,33)(H2,27,28,29,30,31);3-13H,1-2H3,(H2,26,27,28,29,30);3-13,15H,1-2H3,(H2,26,27,28,29);4-13,15H,1-3H3,(H2,25,26,27,28,29);3-14,16H,1-2H3,(H2,25,26,27,28);2-13H,1H3,(H2,26,27,28,29);3-13H,1-2H3,(H2,25,26,27,28,29);4-6,9-10,12,15H,7-8H2,1-3H3,(H2,23,24,25,26,27);3-5,8-10,12,14H,6-7H2,1-2H3,(H2,23,24,25,26)/t15-;2*13-;2*15-;16-;2*13-;2*12-/m0000000000/s1
InChIKeyLUVSBYAWTMAVKV-BEERWKKGSA-N
MW4284.75 g/mol
LogP46.42
Rot. Bonds44

About 3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one

3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one (PubChem CID 159463216) has the molecular formula C234H202Cl7N57O14 and a molecular weight of 4284.75 g/mol. Its IUPAC name is 3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
PubChem CID159463216
Molecular FormulaC234H202Cl7N57O14
Molecular Weight4284.75 g/mol
Exact Mass4278.47
IUPAC Name3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCC(=O)c1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(C)c4c(=O)n3-c3ccccc3)c12.CC(=O)c1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(C)c4c(=O)n3C3CC3)c12.CC(=O)c1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.CNC(=O)c1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.C[C@H](Nc1ncnc2[nH]cc(Cl)c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(C)c4c(=O)n3-c3ccccc3)c12.Cc1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(Cl)c34)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(Cl)c34)n(C3CC3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]ccc34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C25H22N6O2.C24H20ClN7O2.C24H19ClN6O2.C24H20ClN5O.C24H22N6O.C24H21N5O.C23H17Cl2N5O.C23H19ClN6O.C22H22N6O2.C21H20ClN5O/c1-14-8-7-9-17-12-19(31(25(33)20(14)17)18-10-5-4-6-11-18)15(2)28-23-21-22(16(3)32)29-30-24(21)27-13-26-23;1-13(29-21-19-20(23(33)26-2)30-31-22(19)28-12-27-21)17-11-14-7-6-10-16(25)18(14)24(34)32(17)15-8-4-3-5-9-15;1-13(28-22-20-21(14(2)32)29-30-23(20)27-12-26-22)18-11-15-7-6-10-17(25)19(15)24(33)31(18)16-8-4-3-5-9-16;1-14-7-6-8-16-11-19(30(24(31)20(14)16)17-9-4-3-5-10-17)15(2)29-23-21-18(25)12-26-22(21)27-13-28-23;1-14-8-7-9-17-12-19(30(24(31)20(14)17)18-10-5-4-6-11-18)15(2)27-22-21-16(3)28-29-23(21)26-13-25-22;1-15-7-6-8-17-13-20(29(24(30)21(15)17)18-9-4-3-5-10-18)16(2)28-23-19-11-12-25-22(19)26-14-27-23;1-13(29-22-20-17(25)11-26-21(20)27-12-28-22)18-10-14-6-5-9-16(24)19(14)23(31)30(18)15-7-3-2-4-8-15;1-13(27-21-19-14(2)28-29-22(19)26-12-25-21)18-11-15-7-6-10-17(24)20(15)23(31)30(18)16-8-4-3-5-9-16;1-11-5-4-6-14-9-16(28(15-7-8-15)22(30)17(11)14)12(2)25-20-18-19(13(3)29)26-27-21(18)24-10-23-20;1-11-4-3-5-13-8-16(27(14-6-7-14)21(28)17(11)13)12(2)26-20-18-15(22)9-23-19(18)24-10-25-20/h4-13,15H,1-3H3,(H2,26,27,28,29,30);3-13H,1-2H3,(H,26,33)(H2,27,28,29,30,31);3-13H,1-2H3,(H2,26,27,28,29,30);3-13,15H,1-2H3,(H2,26,27,28,29);4-13,15H,1-3H3,(H2,25,26,27,28,29);3-14,16H,1-2H3,(H2,25,26,27,28);2-13H,1H3,(H2,26,27,28,29);3-13H,1-2H3,(H2,25,26,27,28,29);4-6,9-10,12,15H,7-8H2,1-3H3,(H2,23,24,25,26,27);3-5,8-10,12,14H,6-7H2,1-2H3,(H2,23,24,25,26)/t15-;2*13-;2*15-;16-;2*13-;2*12-/m0000000000/s1
InChIKeyLUVSBYAWTMAVKV-BEERWKKGSA-N
XLogP46.42
TPSA913.65 Ų
H-Bond Donors21
H-Bond Acceptors60
Rotatable Bonds44
Heavy Atoms312
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004284.75
LogP ≤ 546.42
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1060

Analyze 3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one with MolForge

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What is the IUPAC name of 3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one (CID 159463216) is 3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one is CC(=O)c1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(C)c4c(=O)n3-c3ccccc3)c12.CC(=O)c1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(C)c4c(=O)n3C3CC3)c12.CC(=O)c1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.CNC(=O)c1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.C[C@H](Nc1ncnc2[nH]cc(Cl)c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(C)c4c(=O)n3-c3ccccc3)c12.Cc1[nH]nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(Cl)c34)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(Cl)c34)n(C3CC3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]ccc34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is LUVSBYAWTMAVKV-BEERWKKGSA-N. The full InChI is InChI=1S/C25H22N6O2.C24H20ClN7O2.C24H19ClN6O2.C24H20ClN5O.C24H22N6O.C24H21N5O.C23H17Cl2N5O.C23H19ClN6O.C22H22N6O2.C21H20ClN5O/c1-14-8-7-9-17-12-19(31(25(33)20(14)17)18-10-5-4-6-11-18)15(2)28-23-21-22(16(3)32)29-30-24(21)27-13-26-23;1-13(29-21-19-20(23(33)26-2)30-31-22(19)28-12-27-21)17-11-14-7-6-10-16(25)18(14)24(34)32(17)15-8-4-3-5-9-15;1-13(28-22-20-21(14(2)32)29-30-23(20)27-12-26-22)18-11-15-7-6-10-17(25)19(15)24(33)31(18)16-8-4-3-5-9-16;1-14-7-6-8-16-11-19(30(24(31)20(14)16)17-9-4-3-5-10-17)15(2)29-23-21-18(25)12-26-22(21)27-13-28-23;1-14-8-7-9-17-12-19(30(24(31)20(14)17)18-10-5-4-6-11-18)15(2)27-22-21-16(3)28-29-23(21)26-13-25-22;1-15-7-6-8-17-13-20(29(24(30)21(15)17)18-9-4-3-5-10-18)16(2)28-23-19-11-12-25-22(19)26-14-27-23;1-13(29-22-20-17(25)11-26-21(20)27-12-28-22)18-10-14-6-5-9-16(24)19(14)23(31)30(18)15-7-3-2-4-8-15;1-13(27-21-19-14(2)28-29-22(19)26-12-25-21)18-11-15-7-6-10-17(24)20(15)23(31)30(18)16-8-4-3-5-9-16;1-11-5-4-6-14-9-16(28(15-7-8-15)22(30)17(11)14)12(2)25-20-18-19(13(3)29)26-27-21(18)24-10-23-20;1-11-4-3-5-13-8-16(27(14-6-7-14)21(28)17(11)13)12(2)26-20-18-15(22)9-23-19(18)24-10-25-20/h4-13,15H,1-3H3,(H2,26,27,28,29,30);3-13H,1-2H3,(H,26,33)(H2,27,28,29,30,31);3-13H,1-2H3,(H2,26,27,28,29,30);3-13,15H,1-2H3,(H2,26,27,28,29);4-13,15H,1-3H3,(H2,25,26,27,28,29);3-14,16H,1-2H3,(H2,25,26,27,28);2-13H,1H3,(H2,26,27,28,29);3-13H,1-2H3,(H2,25,26,27,28,29);4-6,9-10,12,15H,7-8H2,1-3H3,(H2,23,24,25,26,27);3-5,8-10,12,14H,6-7H2,1-2H3,(H2,23,24,25,26)/t15-;2*13-;2*15-;16-;2*13-;2*12-/m0000000000/s1.
What are the key properties of 3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one?
3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 4284.75 g/mol, XLogP of 46.42, 44 rotatable bonds, 21 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(3-acetyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-methylisoquinolin-1-one;3-[(1S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-methyl-3-[(1S)-1-[(3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 159463216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).