N-[6-[4-amino-1-[(8-chloro-2-cyclopropyl-1-oxo-6,7-didehydroisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide

C27H19ClN8O2S — CID 138659347

About N-[6-[4-amino-1-[(8-chloro-2-cyclopropyl-1-oxo-6,7-didehydroisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[4-amino-1-[(8-chloro-2-cyclopropyl-1-oxo-6,7-didehydroisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 138659347) has the molecular formula C27H19ClN8O2S and a molecular weight of 555.02 g/mol. Its IUPAC name is N-[6-[4-amino-1-[(8-chloro-2-cyclopropyl-1-oxo-6,7-didehydroisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-[4-amino-1-[(8-chloro-2-cyclopropyl-1-oxo-6,7-didehydroisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 138659347
• Molecular Formula: C27H19ClN8O2S
• Molecular Weight: 555.02 g/mol
• Exact Mass: 554.10
• IUPAC Name: N-[6-[4-amino-1-[(8-chloro-2-cyclopropyl-1-oxo-6,7-didehydroisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cc#cc(Cl)c5c(=O)n4C4CC4)c4ncnc(N)c34)cc2s1
• InChI: InChI=1S/C27H19ClN8O2S/c1-13(37)32-27-33-19-8-5-15(10-20(19)39-27)23-22-24(29)30-12-31-25(22)35(34-23)11-17-9-14-3-2-4-18(28)21(14)26(38)36(17)16-6-7-16/h3,5,8-10,12,16H,6-7,11H2,1H3,(H2,29,30,31)(H,32,33,37)
• InChIKey: OKZKXISDIGJNEQ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 133.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.02
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-amino-1-[(8-chloro-2-cyclopropyl-1-oxo-6,7-didehydroisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of N-[6-[4-amino-1-[(8-chloro-2-cyclopropyl-1-oxo-6,7-didehydroisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (CID 138659347) is N-[6-[4-amino-1-[(8-chloro-2-cyclopropyl-1-oxo-6,7-didehydroisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for N-[6-[4-amino-1-[(8-chloro-2-cyclopropyl-1-oxo-6,7-didehydroisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for N-[6-[4-amino-1-[(8-chloro-2-cyclopropyl-1-oxo-6,7-didehydroisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cc#cc(Cl)c5c(=O)n4C4CC4)c4ncnc(N)c34)cc2s1.

What is the InChIKey of N-[6-[4-amino-1-[(8-chloro-2-cyclopropyl-1-oxo-6,7-didehydroisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is OKZKXISDIGJNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN8O2S/c1-13(37)32-27-33-19-8-5-15(10-20(19)39-27)23-22-24(29)30-12-31-25(22)35(34-23)11-17-9-14-3-2-4-18(28)21(14)26(38)36(17)16-6-7-16/h3,5,8-10,12,16H,6-7,11H2,1H3,(H2,29,30,31)(H,32,33,37).

What are the key properties of N-[6-[4-amino-1-[(8-chloro-2-cyclopropyl-1-oxo-6,7-didehydroisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide?

N-[6-[4-amino-1-[(8-chloro-2-cyclopropyl-1-oxo-6,7-didehydroisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 555.02 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-amino-1-[(8-chloro-2-cyclopropyl-1-oxo-6,7-didehydroisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 138659347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).