3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one

C27H24N8O2 — CID 58008884

About 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one

3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one (PubChem CID 58008884) has the molecular formula C27H24N8O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one
• PubChem CID: 58008884
• Molecular Formula: C27H24N8O2
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.20
• IUPAC Name: 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one
• SMILES: Cc1cccc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)n(C3CCC3)c(=O)c12
• InChI: InChI=1S/C27H24N8O2/c1-14-4-2-5-15-10-18(35(17-6-3-7-17)26(36)21(14)15)12-34-25-22(24(28)30-13-31-25)23(33-34)16-8-9-20-19(11-16)32-27(29)37-20/h2,4-5,8-11,13,17H,3,6-7,12H2,1H3,(H2,29,32)(H2,28,30,31)
• InChIKey: LTFXZXWIMFYBHO-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 143.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one?

The IUPAC name of 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one (CID 58008884) is 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one.

What is the SMILES notation for 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one?

The canonical SMILES for 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one is Cc1cccc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)n(C3CCC3)c(=O)c12.

What is the InChIKey of 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one?

The InChIKey is LTFXZXWIMFYBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O2/c1-14-4-2-5-15-10-18(35(17-6-3-7-17)26(36)21(14)15)12-34-25-22(24(28)30-13-31-25)23(33-34)16-8-9-20-19(11-16)32-27(29)37-20/h2,4-5,8-11,13,17H,3,6-7,12H2,1H3,(H2,29,32)(H2,28,30,31).

What are the key properties of 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one?

3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one has a molecular weight of 492.54 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclobutyl-8-methylisoquinolin-1-one is sourced from PubChem (CID 58008884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).