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

C85H73F2N19O6 — CID 158725640

About 4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-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;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (PubChem CID 158725640) has the molecular formula C85H73F2N19O6 and a molecular weight of 1494.64 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;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
• PubChem CID: 158725640
• Molecular Formula: C85H73F2N19O6
• Molecular Weight: 1494.64 g/mol
• Exact Mass: 1493.60
• IUPAC Name: 4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
• SMILES: COc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(=O)N4CC(F)(F)C4)n(-c4ccccc4)c(=O)c23)ccn1.C[C@H](Nc1nccc(N)c1C#N)c1cc2cccc(-c3ccc(=O)n(C)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnnc3)c2c(=O)n1C1CC1
• InChI: InChI=1S/C32H28F2N6O3.C29H24N6O2.C24H21N7O/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(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;1-14(29-23-20(25-3)13-26-15(2)30-23)21-11-16-5-4-6-19(17-9-10-27-28-12-17)22(16)24(32)31(21)18-7-8-18/h4-16,19H,17-18H2,1-3H3,(H,36,37,38);3-15,17-18H,1-2H3,(H3,31,32,33);4-6,9-14,18H,7-8H2,1-2H3,(H,26,29,30)/t19-;18-;14-/m000/s1
• InChIKey: IKLSCDQIPWNQMX-LFASVAAASA-N
• XLogP: 14.42
• TPSA: 310.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.64
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-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;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (CID 158725640) is 4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-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;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-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;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is COc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(=O)N4CC(F)(F)C4)n(-c4ccccc4)c(=O)c23)ccn1.C[C@H](Nc1nccc(N)c1C#N)c1cc2cccc(-c3ccc(=O)n(C)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnnc3)c2c(=O)n1C1CC1.

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;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?

The InChIKey is IKLSCDQIPWNQMX-LFASVAAASA-N. The full InChI is InChI=1S/C32H28F2N6O3.C29H24N6O2.C24H21N7O/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(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;1-14(29-23-20(25-3)13-26-15(2)30-23)21-11-16-5-4-6-19(17-9-10-27-28-12-17)22(16)24(32)31(21)18-7-8-18/h4-16,19H,17-18H2,1-3H3,(H,36,37,38);3-15,17-18H,1-2H3,(H3,31,32,33);4-6,9-14,18H,7-8H2,1-2H3,(H,26,29,30)/t19-;18-;14-/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;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-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;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one has a molecular weight of 1494.64 g/mol, XLogP of 14.42, 17 rotatable bonds, 4 hydrogen bond donors, and 23 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;2-cyclopropyl-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-pyridazin-4-ylisoquinolin-1-one;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 158725640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).