8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-methyl-3-[(2R)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)propan-2-yl]isoquinolin-1-one;2-methyl-8-(1-methylpyrazol-4-yl)-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;1-oxo-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinoline-8-carbaldehyde

C117H97Cl2FN24O6S4 — CID 158687797

About 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-methyl-3-[(2R)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)propan-2-yl]isoquinolin-1-one;2-methyl-8-(1-methylpyrazol-4-yl)-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;1-oxo-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinoline-8-carbaldehyde

8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-methyl-3-[(2R)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)propan-2-yl]isoquinolin-1-one;2-methyl-8-(1-methylpyrazol-4-yl)-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;1-oxo-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinoline-8-carbaldehyde (PubChem CID 158687797) has the molecular formula C117H97Cl2FN24O6S4 and a molecular weight of 2153.40 g/mol. Its IUPAC name is 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-methyl-3-[(2R)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)propan-2-yl]isoquinolin-1-one;2-methyl-8-(1-methylpyrazol-4-yl)-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;1-oxo-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinoline-8-carbaldehyde.

Molecular Properties

• Compound Name: 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-methyl-3-[(2R)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)propan-2-yl]isoquinolin-1-one;2-methyl-8-(1-methylpyrazol-4-yl)-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;1-oxo-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinoline-8-carbaldehyde
• PubChem CID: 158687797
• Molecular Formula: C117H97Cl2FN24O6S4
• Molecular Weight: 2153.40 g/mol
• Exact Mass: 2150.63
• IUPAC Name: 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-methyl-3-[(2R)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)propan-2-yl]isoquinolin-1-one;2-methyl-8-(1-methylpyrazol-4-yl)-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;1-oxo-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinoline-8-carbaldehyde
• SMILES: C[C@H](Cc1nccc2scnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C.C[C@H](Cc1nccc2scnc12)c1cc2cccc(C=O)c2c(=O)n1-c1ccccc1.C[C@H](Cc1ncnc2c1N=CC2)c1cc2cccc(Cl)c2c(=O)n1C.Cc1nc2c(N[C@@H](C)c3cc4cccc(-c5cnn(C)c5)c4c(=O)n3-c3ccccc3)ncnc2s1.Cc1nc2c(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3cccc(F)c3)ncnc2s1
• InChI: InChI=1S/C27H23N7OS.C25H19N3O2S.C23H17ClFN5OS.C23H21N5OS.C19H17ClN4O/c1-16(31-25-24-26(29-15-28-25)36-17(2)32-24)22-12-18-8-7-11-21(19-13-30-33(3)14-19)23(18)27(35)34(22)20-9-5-4-6-10-20;1-16(12-20-24-22(10-11-26-20)31-15-27-24)21-13-17-6-5-7-18(14-29)23(17)25(30)28(21)19-8-3-2-4-9-19;1-12(28-21-20-22(27-11-26-21)32-13(2)29-20)18-9-14-5-3-8-17(24)19(14)23(31)30(18)16-7-4-6-15(25)10-16;1-14(9-18-22-20(7-8-24-18)30-13-25-22)19-10-15-5-4-6-17(16-11-26-27(2)12-16)21(15)23(29)28(19)3;1-11(8-15-18-14(6-7-21-18)22-10-23-15)16-9-12-4-3-5-13(20)17(12)19(25)24(16)2/h4-16H,1-3H3,(H,28,29,31);2-11,13-16H,12H2,1H3;3-12H,1-2H3,(H,26,27,28);4-8,10-14H,9H2,1-3H3;3-5,7,9-11H,6,8H2,1-2H3/t2*16-;12-;14-;11-/m01011/s1
• InChIKey: IFYOVRDMSISWSB-RYUHZRJTSA-N
• XLogP: 23.97
• TPSA: 353.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 21
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2153.40
LogP ≤ 5	23.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-methyl-3-[(2R)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)propan-2-yl]isoquinolin-1-one;2-methyl-8-(1-methylpyrazol-4-yl)-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;1-oxo-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinoline-8-carbaldehyde?

The IUPAC name of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-methyl-3-[(2R)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)propan-2-yl]isoquinolin-1-one;2-methyl-8-(1-methylpyrazol-4-yl)-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;1-oxo-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinoline-8-carbaldehyde (CID 158687797) is 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-methyl-3-[(2R)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)propan-2-yl]isoquinolin-1-one;2-methyl-8-(1-methylpyrazol-4-yl)-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;1-oxo-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinoline-8-carbaldehyde.

What is the SMILES notation for 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-methyl-3-[(2R)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)propan-2-yl]isoquinolin-1-one;2-methyl-8-(1-methylpyrazol-4-yl)-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;1-oxo-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinoline-8-carbaldehyde?

The canonical SMILES for 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-methyl-3-[(2R)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)propan-2-yl]isoquinolin-1-one;2-methyl-8-(1-methylpyrazol-4-yl)-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;1-oxo-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinoline-8-carbaldehyde is C[C@H](Cc1nccc2scnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C.C[C@H](Cc1nccc2scnc12)c1cc2cccc(C=O)c2c(=O)n1-c1ccccc1.C[C@H](Cc1ncnc2c1N=CC2)c1cc2cccc(Cl)c2c(=O)n1C.Cc1nc2c(N[C@@H](C)c3cc4cccc(-c5cnn(C)c5)c4c(=O)n3-c3ccccc3)ncnc2s1.Cc1nc2c(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3cccc(F)c3)ncnc2s1.

What is the InChIKey of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-methyl-3-[(2R)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)propan-2-yl]isoquinolin-1-one;2-methyl-8-(1-methylpyrazol-4-yl)-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;1-oxo-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinoline-8-carbaldehyde?

The InChIKey is IFYOVRDMSISWSB-RYUHZRJTSA-N. The full InChI is InChI=1S/C27H23N7OS.C25H19N3O2S.C23H17ClFN5OS.C23H21N5OS.C19H17ClN4O/c1-16(31-25-24-26(29-15-28-25)36-17(2)32-24)22-12-18-8-7-11-21(19-13-30-33(3)14-19)23(18)27(35)34(22)20-9-5-4-6-10-20;1-16(12-20-24-22(10-11-26-20)31-15-27-24)21-13-17-6-5-7-18(14-29)23(17)25(30)28(21)19-8-3-2-4-9-19;1-12(28-21-20-22(27-11-26-21)32-13(2)29-20)18-9-14-5-3-8-17(24)19(14)23(31)30(18)16-7-4-6-15(25)10-16;1-14(9-18-22-20(7-8-24-18)30-13-25-22)19-10-15-5-4-6-17(16-11-26-27(2)12-16)21(15)23(29)28(19)3;1-11(8-15-18-14(6-7-21-18)22-10-23-15)16-9-12-4-3-5-13(20)17(12)19(25)24(16)2/h4-16H,1-3H3,(H,28,29,31);2-11,13-16H,12H2,1H3;3-12H,1-2H3,(H,26,27,28);4-8,10-14H,9H2,1-3H3;3-5,7,9-11H,6,8H2,1-2H3/t2*16-;12-;14-;11-/m01011/s1.

What are the key properties of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-methyl-3-[(2R)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)propan-2-yl]isoquinolin-1-one;2-methyl-8-(1-methylpyrazol-4-yl)-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;1-oxo-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinoline-8-carbaldehyde?

8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-methyl-3-[(2R)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)propan-2-yl]isoquinolin-1-one;2-methyl-8-(1-methylpyrazol-4-yl)-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;1-oxo-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinoline-8-carbaldehyde has a molecular weight of 2153.40 g/mol, XLogP of 23.97, 21 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-methyl-3-[(2R)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)propan-2-yl]isoquinolin-1-one;2-methyl-8-(1-methylpyrazol-4-yl)-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;1-oxo-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinoline-8-carbaldehyde is sourced from PubChem (CID 158687797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).