4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one

C92H79F2N19O7S — CID 161476787

IUPAC4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCOc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(=O)N4CC(F)(F)C4)n(-c4ccccc4)c(=O)c23)ccn1.COc1ncc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4csc(C)n4)n(-c4ccccc4)c(=O)c23)cn1.C[C@H](Nc1nccc(N)c1C#N)c1cc2cccc(-c3ccc(=O)n(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H28F2N6O3.C31H27N7O2S.C29H24N6O2/c1-19(37-29-25(16-36-20(2)38-29)30(41)39-17-32(33,34)18-39)26-14-22-8-7-11-24(21-12-13-35-27(15-21)43-3)28(22)31(42)40(26)23-9-5-4-6-10-23;1-18(35-29-25(16-32-19(2)36-29)26-17-41-20(3)37-26)27-13-21-9-8-12-24(22-14-33-31(40-4)34-15-22)28(21)30(39)38(27)23-10-6-5-7-11-23;1-18(33-28-23(16-30)24(31)13-14-32-28)25-15-19-7-6-10-22(20-11-12-26(36)34(2)17-20)27(19)29(37)35(25)21-8-4-3-5-9-21/h4-16,19H,17-18H2,1-3H3,(H,36,37,38);5-18H,1-4H3,(H,32,35,36);3-15,17-18H,1-2H3,(H3,31,32,33)/t19-;2*18-/m000/s1
InChIKeyWDUYTEHUDPJOGR-UYKDHDBXSA-N
MW1632.83 g/mol
LogP15.96
Rot. Bonds19

About 4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one

4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 161476787) has the molecular formula C92H79F2N19O7S and a molecular weight of 1632.83 g/mol. Its IUPAC name is 4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
PubChem CID161476787
Molecular FormulaC92H79F2N19O7S
Molecular Weight1632.83 g/mol
Exact Mass1631.61
IUPAC Name4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCOc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(=O)N4CC(F)(F)C4)n(-c4ccccc4)c(=O)c23)ccn1.COc1ncc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4csc(C)n4)n(-c4ccccc4)c(=O)c23)cn1.C[C@H](Nc1nccc(N)c1C#N)c1cc2cccc(-c3ccc(=O)n(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H28F2N6O3.C31H27N7O2S.C29H24N6O2/c1-19(37-29-25(16-36-20(2)38-29)30(41)39-17-32(33,34)18-39)26-14-22-8-7-11-24(21-12-13-35-27(15-21)43-3)28(22)31(42)40(26)23-9-5-4-6-10-23;1-18(35-29-25(16-32-19(2)36-29)26-17-41-20(3)37-26)27-13-21-9-8-12-24(22-14-33-31(40-4)34-15-22)28(21)30(39)38(27)23-10-6-5-7-11-23;1-18(33-28-23(16-30)24(31)13-14-32-28)25-15-19-7-6-10-22(20-11-12-26(36)34(2)17-20)27(19)29(37)35(25)21-8-4-3-5-9-21/h4-16,19H,17-18H2,1-3H3,(H,36,37,38);5-18H,1-4H3,(H,32,35,36);3-15,17-18H,1-2H3,(H3,31,32,33)/t19-;2*18-/m000/s1
InChIKeyWDUYTEHUDPJOGR-UYKDHDBXSA-N
XLogP15.96
TPSA328.68 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms121
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001632.83
LogP ≤ 515.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Analyze 4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one (CID 161476787) is 4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one is COc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(=O)N4CC(F)(F)C4)n(-c4ccccc4)c(=O)c23)ccn1.COc1ncc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4csc(C)n4)n(-c4ccccc4)c(=O)c23)cn1.C[C@H](Nc1nccc(N)c1C#N)c1cc2cccc(-c3ccc(=O)n(C)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The InChIKey is WDUYTEHUDPJOGR-UYKDHDBXSA-N. The full InChI is InChI=1S/C32H28F2N6O3.C31H27N7O2S.C29H24N6O2/c1-19(37-29-25(16-36-20(2)38-29)30(41)39-17-32(33,34)18-39)26-14-22-8-7-11-24(21-12-13-35-27(15-21)43-3)28(22)31(42)40(26)23-9-5-4-6-10-23;1-18(35-29-25(16-32-19(2)36-29)26-17-41-20(3)37-26)27-13-21-9-8-12-24(22-14-33-31(40-4)34-15-22)28(21)30(39)38(27)23-10-6-5-7-11-23;1-18(33-28-23(16-30)24(31)13-14-32-28)25-15-19-7-6-10-22(20-11-12-26(36)34(2)17-20)27(19)29(37)35(25)21-8-4-3-5-9-21/h4-16,19H,17-18H2,1-3H3,(H,36,37,38);5-18H,1-4H3,(H,32,35,36);3-15,17-18H,1-2H3,(H3,31,32,33)/t19-;2*18-/m000/s1.
What are the key properties of 4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 1632.83 g/mol, XLogP of 15.96, 19 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 161476787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).