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

C29H26N8O2S — CID 58008845

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

N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 58008845) has the molecular formula C29H26N8O2S and a molecular weight of 550.65 g/mol. Its IUPAC name is N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-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-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 58008845
• Molecular Formula: C29H26N8O2S
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.19
• IUPAC Name: N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-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)n4C4CCC4)c4ncnc(N)c34)cc2s1
• InChI: InChI=1S/C29H26N8O2S/c1-15-5-3-6-17-11-20(37(19-7-4-8-19)28(39)23(15)17)13-36-27-24(26(30)31-14-32-27)25(35-36)18-9-10-21-22(12-18)40-29(34-21)33-16(2)38/h3,5-6,9-12,14,19H,4,7-8,13H2,1-2H3,(H2,30,31,32)(H,33,34,38)
• InChIKey: DXLPZZZMFCRDMY-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 133.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	5.04
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-cyclobutyl-8-methyl-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-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide (CID 58008845) is N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-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-cyclobutyl-8-methyl-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-cyclobutyl-8-methyl-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)n4C4CCC4)c4ncnc(N)c34)cc2s1.

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

The InChIKey is DXLPZZZMFCRDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8O2S/c1-15-5-3-6-17-11-20(37(19-7-4-8-19)28(39)23(15)17)13-36-27-24(26(30)31-14-32-27)25(35-36)18-9-10-21-22(12-18)40-29(34-21)33-16(2)38/h3,5-6,9-12,14,19H,4,7-8,13H2,1-2H3,(H2,30,31,32)(H,33,34,38).

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

N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 550.65 g/mol, XLogP of 5.04, 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-[(2-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 58008845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).