8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C58H52BClF2N14O4S2 — CID 157115777

About 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 157115777) has the molecular formula C58H52BClF2N14O4S2 and a molecular weight of 1157.54 g/mol. Its IUPAC name is 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 157115777
• Molecular Formula: C58H52BClF2N14O4S2
• Molecular Weight: 1157.54 g/mol
• Exact Mass: 1156.35
• IUPAC Name: 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: C[C@H](Nc1ncnc2scnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1.C[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C26H20FN7OS.C22H15ClFN5OS.C10H17BN2O2/c1-15(32-24-23-25(29-13-28-24)36-14-30-23)21-9-16-5-3-8-20(17-11-31-33(2)12-17)22(16)26(35)34(21)19-7-4-6-18(27)10-19;1-12(28-20-19-21(26-10-25-20)31-11-27-19)17-8-13-4-2-7-16(23)18(13)22(30)29(17)15-6-3-5-14(24)9-15;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-15H,1-2H3,(H,28,29,32);2-12H,1H3,(H,25,26,28);6-7H,1-5H3/t15-;12-;/m00./s1
• InChIKey: AHJQJWBEEZUQKK-MNHBYHHDSA-N
• XLogP: 11.18
• TPSA: 199.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.54
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 157115777) is 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C[C@H](Nc1ncnc2scnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1cccc(F)c1.C[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is AHJQJWBEEZUQKK-MNHBYHHDSA-N. The full InChI is InChI=1S/C26H20FN7OS.C22H15ClFN5OS.C10H17BN2O2/c1-15(32-24-23-25(29-13-28-24)36-14-30-23)21-9-16-5-3-8-20(17-11-31-33(2)12-17)22(16)26(35)34(21)19-7-4-6-18(27)10-19;1-12(28-20-19-21(26-10-25-20)31-11-27-19)17-8-13-4-2-7-16(23)18(13)22(30)29(17)15-6-3-5-14(24)9-15;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-15H,1-2H3,(H,28,29,32);2-12H,1H3,(H,25,26,28);6-7H,1-5H3/t15-;12-;/m00./s1.

What are the key properties of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1157.54 g/mol, XLogP of 11.18, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 157115777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).