8-(4-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

C89H71ClF3N17O4 — CID 157133085

About 8-(4-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile

8-(4-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 157133085) has the molecular formula C89H71ClF3N17O4 and a molecular weight of 1535.11 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 8-(4-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
• PubChem CID: 157133085
• Molecular Formula: C89H71ClF3N17O4
• Molecular Weight: 1535.11 g/mol
• Exact Mass: 1533.55
• IUPAC Name: 8-(4-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
• SMILES: Cc1ncc(C#N)c(N[C@@H](C)c2cc3cccc(-c4cncc(C(F)(F)F)c4)c3c(=O)n2-c2ccccc2)n1.Cc1ncc(C#N)c(N[C@@H](C)c2cc3cccc(-c4cncc(OC(C)C)c4)c3c(=O)n2-c2ccccc2)n1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(Cl)cc3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H28N6O2.C29H22ClN5O.C29H21F3N6O/c1-19(2)39-26-13-23(16-33-18-26)27-12-8-9-22-14-28(20(3)35-30-24(15-32)17-34-21(4)36-30)37(31(38)29(22)27)25-10-6-5-7-11-25;1-18(33-28-25(31-3)17-32-19(2)34-28)26-16-21-8-7-11-24(20-12-14-22(30)15-13-20)27(21)29(36)35(26)23-9-5-4-6-10-23;1-17(36-27-21(13-33)15-35-18(2)37-27)25-12-19-7-6-10-24(20-11-22(16-34-14-20)29(30,31)32)26(19)28(39)38(25)23-8-4-3-5-9-23/h5-14,16-20H,1-4H3,(H,34,35,36);4-18H,1-2H3,(H,32,33,34);3-12,14-17H,1-2H3,(H,35,36,37)/t20-;18-;17-/m000/s1
• InChIKey: AJHLJGDCKVRINN-XVWMDXKBSA-N
• XLogP: 19.33
• TPSA: 266.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1535.11
LogP ≤ 5	19.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The IUPAC name of 8-(4-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 157133085) is 8-(4-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 8-(4-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 8-(4-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is Cc1ncc(C#N)c(N[C@@H](C)c2cc3cccc(-c4cncc(C(F)(F)F)c4)c3c(=O)n2-c2ccccc2)n1.Cc1ncc(C#N)c(N[C@@H](C)c2cc3cccc(-c4cncc(OC(C)C)c4)c3c(=O)n2-c2ccccc2)n1.[C-]#[N+]c1cnc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccc(Cl)cc3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 8-(4-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

The InChIKey is AJHLJGDCKVRINN-XVWMDXKBSA-N. The full InChI is InChI=1S/C31H28N6O2.C29H22ClN5O.C29H21F3N6O/c1-19(2)39-26-13-23(16-33-18-26)27-12-8-9-22-14-28(20(3)35-30-24(15-32)17-34-21(4)36-30)37(31(38)29(22)27)25-10-6-5-7-11-25;1-18(33-28-25(31-3)17-32-19(2)34-28)26-16-21-8-7-11-24(20-12-14-22(30)15-13-20)27(21)29(36)35(26)23-9-5-4-6-10-23;1-17(36-27-21(13-33)15-35-18(2)37-27)25-12-19-7-6-10-24(20-11-22(16-34-14-20)29(30,31)32)26(19)28(39)38(25)23-8-4-3-5-9-23/h5-14,16-20H,1-4H3,(H,34,35,36);4-18H,1-2H3,(H,32,33,34);3-12,14-17H,1-2H3,(H,35,36,37)/t20-;18-;17-/m000/s1.

What are the key properties of 8-(4-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile?

8-(4-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 1535.11 g/mol, XLogP of 19.33, 17 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-chlorophenyl)-3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-(5-propan-2-yloxy-3-pyridinyl)isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile;2-methyl-4-[[(1S)-1-[1-oxo-2-phenyl-8-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 157133085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).