N-[6-[4-amino-1-[(8-methyl-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide

C28H26N8O2S — CID 58008797

About N-[6-[4-amino-1-[(8-methyl-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[4-amino-1-[(8-methyl-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 58008797) has the molecular formula C28H26N8O2S and a molecular weight of 538.64 g/mol. Its IUPAC name is N-[6-[4-amino-1-[(8-methyl-1-oxo-2-propan-2-ylisoquinolin-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-methyl-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 58008797
• Molecular Formula: C28H26N8O2S
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.19
• IUPAC Name: N-[6-[4-amino-1-[(8-methyl-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
• SMILES: CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4C(C)C)c4ncnc(N)c34)cc2s1
• InChI: InChI=1S/C28H26N8O2S/c1-14(2)36-19(10-17-7-5-6-15(3)22(17)27(36)38)12-35-26-23(25(29)30-13-31-26)24(34-35)18-8-9-20-21(11-18)39-28(33-20)32-16(4)37/h5-11,13-14H,12H2,1-4H3,(H2,29,30,31)(H,32,33,37)
• InChIKey: ABPFKTABGJCISD-UHFFFAOYSA-N
• XLogP: 4.90
• 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	538.64
LogP ≤ 5	4.90
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-methyl-1-oxo-2-propan-2-ylisoquinolin-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-methyl-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (CID 58008797) is N-[6-[4-amino-1-[(8-methyl-1-oxo-2-propan-2-ylisoquinolin-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-methyl-1-oxo-2-propan-2-ylisoquinolin-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-methyl-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4C(C)C)c4ncnc(N)c34)cc2s1.

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

The InChIKey is ABPFKTABGJCISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O2S/c1-14(2)36-19(10-17-7-5-6-15(3)22(17)27(36)38)12-35-26-23(25(29)30-13-31-26)24(34-35)18-8-9-20-21(11-18)39-28(33-20)32-16(4)37/h5-11,13-14H,12H2,1-4H3,(H2,29,30,31)(H,32,33,37).

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

N-[6-[4-amino-1-[(8-methyl-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 538.64 g/mol, XLogP of 4.90, 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-methyl-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 58008797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).