2-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]acetonitrile;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;4-[(2R)-2-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]propyl]-2-methylpyrimidine-5-carbonitrile

C117H102N24O10S — CID 160650490

About 2-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]acetonitrile;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;4-[(2R)-2-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]propyl]-2-methylpyrimidine-5-carbonitrile

2-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]acetonitrile;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;4-[(2R)-2-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]propyl]-2-methylpyrimidine-5-carbonitrile (PubChem CID 160650490) has the molecular formula C117H102N24O10S and a molecular weight of 2036.33 g/mol. Its IUPAC name is 2-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]acetonitrile;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;4-[(2R)-2-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]propyl]-2-methylpyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]acetonitrile;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;4-[(2R)-2-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]propyl]-2-methylpyrimidine-5-carbonitrile
• PubChem CID: 160650490
• Molecular Formula: C117H102N24O10S
• Molecular Weight: 2036.33 g/mol
• Exact Mass: 2034.79
• IUPAC Name: 2-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]acetonitrile;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;4-[(2R)-2-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]propyl]-2-methylpyrimidine-5-carbonitrile
• SMILES: COc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(=O)N4CCOCC4)n(-c4ccccc4)c(=O)c23)ccn1.COc1cc(-c2cccc3nc([C@H](C)Cc4nc(C)ncc4C#N)n(-c4ccccc4)c(=O)c23)ccn1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(NS(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(CC#N)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C33H32N6O4.C30H26N6O3S.C29H24N6O2.C25H20N6O/c1-21(36-31-27(20-35-22(2)37-31)32(40)38-14-16-43-17-15-38)28-18-24-8-7-11-26(23-12-13-34-29(19-23)42-3)30(24)33(41)39(28)25-9-5-4-6-10-25;1-19(33-29-26(31-3)18-32-20(2)34-29)27-17-22-11-9-15-25(21-10-8-12-23(16-21)35-40(4,38)39)28(22)30(37)36(27)24-13-6-5-7-14-24;1-18(14-25-21(16-30)17-32-19(2)33-25)28-34-24-11-7-10-23(20-12-13-31-26(15-20)37-3)27(24)29(36)35(28)22-8-5-4-6-9-22;1-16(29-24-21(27-3)15-28-17(2)30-24)22-14-19-9-7-8-18(12-13-26)23(19)25(32)31(22)20-10-5-4-6-11-20/h4-13,18-21H,14-17H2,1-3H3,(H,35,36,37);5-19,35H,1-2,4H3,(H,32,33,34);4-13,15,17-18H,14H2,1-3H3;4-11,14-16H,12H2,1-2H3,(H,28,29,30)/t21-;19-;18-;16-/m0010/s1
• InChIKey: RKIUAJWMPISIEP-KPOVHARMSA-N
• XLogP: 20.31
• TPSA: 416.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2036.33
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]acetonitrile;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;4-[(2R)-2-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]propyl]-2-methylpyrimidine-5-carbonitrile?

The IUPAC name of 2-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]acetonitrile;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;4-[(2R)-2-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]propyl]-2-methylpyrimidine-5-carbonitrile (CID 160650490) is 2-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]acetonitrile;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;4-[(2R)-2-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]propyl]-2-methylpyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]acetonitrile;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;4-[(2R)-2-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]propyl]-2-methylpyrimidine-5-carbonitrile?

The canonical SMILES for 2-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]acetonitrile;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;4-[(2R)-2-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]propyl]-2-methylpyrimidine-5-carbonitrile is COc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(=O)N4CCOCC4)n(-c4ccccc4)c(=O)c23)ccn1.COc1cc(-c2cccc3nc([C@H](C)Cc4nc(C)ncc4C#N)n(-c4ccccc4)c(=O)c23)ccn1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cccc(NS(C)(=O)=O)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(CC#N)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]acetonitrile;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;4-[(2R)-2-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]propyl]-2-methylpyrimidine-5-carbonitrile?

The InChIKey is RKIUAJWMPISIEP-KPOVHARMSA-N. The full InChI is InChI=1S/C33H32N6O4.C30H26N6O3S.C29H24N6O2.C25H20N6O/c1-21(36-31-27(20-35-22(2)37-31)32(40)38-14-16-43-17-15-38)28-18-24-8-7-11-26(23-12-13-34-29(19-23)42-3)30(24)33(41)39(28)25-9-5-4-6-10-25;1-19(33-29-26(31-3)18-32-20(2)34-29)27-17-22-11-9-15-25(21-10-8-12-23(16-21)35-40(4,38)39)28(22)30(37)36(27)24-13-6-5-7-14-24;1-18(14-25-21(16-30)17-32-19(2)33-25)28-34-24-11-7-10-23(20-12-13-31-26(15-20)37-3)27(24)29(36)35(28)22-8-5-4-6-9-22;1-16(29-24-21(27-3)15-28-17(2)30-24)22-14-19-9-7-8-18(12-13-26)23(19)25(32)31(22)20-10-5-4-6-11-20/h4-13,18-21H,14-17H2,1-3H3,(H,35,36,37);5-19,35H,1-2,4H3,(H,32,33,34);4-13,15,17-18H,14H2,1-3H3;4-11,14-16H,12H2,1-2H3,(H,28,29,30)/t21-;19-;18-;16-/m0010/s1.

What are the key properties of 2-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]acetonitrile;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;4-[(2R)-2-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]propyl]-2-methylpyrimidine-5-carbonitrile?

2-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]acetonitrile;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;4-[(2R)-2-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]propyl]-2-methylpyrimidine-5-carbonitrile has a molecular weight of 2036.33 g/mol, XLogP of 20.31, 25 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]acetonitrile;N-[3-[3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]phenyl]methanesulfonamide;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(morpholine-4-carbonyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;4-[(2R)-2-[5-(2-methoxy-4-pyridinyl)-4-oxo-3-phenylquinazolin-2-yl]propyl]-2-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 160650490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).