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

C26H22N8O2S — CID 58009035

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

N-[6-[4-amino-1-[(2,8-dimethyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 58009035) has the molecular formula C26H22N8O2S and a molecular weight of 510.58 g/mol. Its IUPAC name is N-[6-[4-amino-1-[(2,8-dimethyl-1-oxoisoquinolin-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-[(2,8-dimethyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 58009035
• Molecular Formula: C26H22N8O2S
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.16
• IUPAC Name: N-[6-[4-amino-1-[(2,8-dimethyl-1-oxoisoquinolin-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)c4ncnc(N)c34)cc2s1
• InChI: InChI=1S/C26H22N8O2S/c1-13-5-4-6-15-9-17(33(3)25(36)20(13)15)11-34-24-21(23(27)28-12-29-24)22(32-34)16-7-8-18-19(10-16)37-26(31-18)30-14(2)35/h4-10,12H,11H2,1-3H3,(H2,27,28,29)(H,30,31,35)
• InChIKey: YBKULJIEGVXBEZ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 133.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-amino-1-[(2,8-dimethyl-1-oxoisoquinolin-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-[(2,8-dimethyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (CID 58009035) is N-[6-[4-amino-1-[(2,8-dimethyl-1-oxoisoquinolin-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-[(2,8-dimethyl-1-oxoisoquinolin-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-[(2,8-dimethyl-1-oxoisoquinolin-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)c4ncnc(N)c34)cc2s1.

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

The InChIKey is YBKULJIEGVXBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O2S/c1-13-5-4-6-15-9-17(33(3)25(36)20(13)15)11-34-24-21(23(27)28-12-29-24)22(32-34)16-7-8-18-19(10-16)37-26(31-18)30-14(2)35/h4-10,12H,11H2,1-3H3,(H2,27,28,29)(H,30,31,35).

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

N-[6-[4-amino-1-[(2,8-dimethyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 510.58 g/mol, XLogP of 3.85, 4 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-[(2,8-dimethyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 58009035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).