N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one

C125H113F3N24O10 — CID 157126534

About N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one

N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 157126534) has the molecular formula C125H113F3N24O10 and a molecular weight of 2168.43 g/mol. Its IUPAC name is N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
• PubChem CID: 157126534
• Molecular Formula: C125H113F3N24O10
• Molecular Weight: 2168.43 g/mol
• Exact Mass: 2166.90
• IUPAC Name: N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
• SMILES: C.CCNC(=O)c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1.COc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4ccccn4)n(-c4ccccc4)c(=O)c23)ccn1.Cc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(=O)NCCO)n(-c4ccccc4)c(=O)c23)ccn1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cncc(OC(F)(F)F)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C33H28N6O2.2C31H30N6O3.C29H21F3N6O2.CH4/c1-21(37-32-27(20-36-22(2)38-32)28-14-7-8-16-34-28)29-18-24-10-9-13-26(23-15-17-35-30(19-23)41-3)31(24)33(40)39(29)25-11-5-4-6-12-25;1-19-16-22(12-13-32-19)25-11-7-8-23-17-27(37(31(40)28(23)25)24-9-5-4-6-10-24)20(2)35-29-26(18-34-21(3)36-29)30(39)33-14-15-38;1-5-32-30(38)25-18-34-20(3)36-29(25)35-19(2)26-16-22-10-9-13-24(21-14-15-33-27(17-21)40-4)28(22)31(39)37(26)23-11-7-6-8-12-23;1-17(36-27-24(33-3)16-35-18(2)37-27)25-13-19-8-7-11-23(20-12-22(15-34-14-20)40-29(30,31)32)26(19)28(39)38(25)21-9-5-4-6-10-21;/h4-21H,1-3H3,(H,36,37,38);4-13,16-18,20,38H,14-15H2,1-3H3,(H,33,39)(H,34,35,36);6-19H,5H2,1-4H3,(H,32,38)(H,34,35,36);4-17H,1-2H3,(H,35,36,37);1H4/t21-;20-;19-;17-;/m0000./s1
• InChIKey: AIOKQGDQANUUBH-ZWNLJHIASA-N
• XLogP: 23.24
• TPSA: 414.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 29
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2168.43
LogP ≤ 5	23.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one?

The IUPAC name of N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one (CID 157126534) is N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one.

What is the SMILES notation for N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one?

The canonical SMILES for N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one is C.CCNC(=O)c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1.COc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4ccccn4)n(-c4ccccc4)c(=O)c23)ccn1.Cc1cc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4C(=O)NCCO)n(-c4ccccc4)c(=O)c23)ccn1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3cncc(OC(F)(F)F)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one?

The InChIKey is AIOKQGDQANUUBH-ZWNLJHIASA-N. The full InChI is InChI=1S/C33H28N6O2.2C31H30N6O3.C29H21F3N6O2.CH4/c1-21(37-32-27(20-36-22(2)38-32)28-14-7-8-16-34-28)29-18-24-10-9-13-26(23-15-17-35-30(19-23)41-3)31(24)33(40)39(29)25-11-5-4-6-12-25;1-19-16-22(12-13-32-19)25-11-7-8-23-17-27(37(31(40)28(23)25)24-9-5-4-6-10-24)20(2)35-29-26(18-34-21(3)36-29)30(39)33-14-15-38;1-5-32-30(38)25-18-34-20(3)36-29(25)35-19(2)26-16-22-10-9-13-24(21-14-15-33-27(17-21)40-4)28(22)31(39)37(26)23-11-7-6-8-12-23;1-17(36-27-24(33-3)16-35-18(2)37-27)25-13-19-8-7-11-23(20-12-22(15-34-14-20)40-29(30,31)32)26(19)28(39)38(25)21-9-5-4-6-10-21;/h4-21H,1-3H3,(H,36,37,38);4-13,16-18,20,38H,14-15H2,1-3H3,(H,33,39)(H,34,35,36);6-19H,5H2,1-4H3,(H,32,38)(H,34,35,36);4-17H,1-2H3,(H,35,36,37);1H4/t21-;20-;19-;17-;/m0000./s1.

What are the key properties of N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one?

N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 2168.43 g/mol, XLogP of 23.24, 29 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 157126534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).