3-[[4-amino-3-(2-amino-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one

C29H22N8O2 — CID 58008743

About 3-[[4-amino-3-(2-amino-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one

3-[[4-amino-3-(2-amino-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one (PubChem CID 58008743) has the molecular formula C29H22N8O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is 3-[[4-amino-3-(2-amino-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-(2-amino-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
• PubChem CID: 58008743
• Molecular Formula: C29H22N8O2
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.19
• IUPAC Name: 3-[[4-amino-3-(2-amino-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
• SMILES: Cc1cccc2cc(Cn3nc(-c4ccc5nc(N)oc5c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C29H22N8O2/c1-16-6-5-7-17-12-20(37(28(38)23(16)17)19-8-3-2-4-9-19)14-36-27-24(26(30)32-15-33-27)25(35-36)18-10-11-21-22(13-18)39-29(31)34-21/h2-13,15H,14H2,1H3,(H2,31,34)(H2,30,32,33)
• InChIKey: ZGGRAOJSPDUVOI-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 143.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	4.46
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-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one?

The IUPAC name of 3-[[4-amino-3-(2-amino-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one (CID 58008743) is 3-[[4-amino-3-(2-amino-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one.

What is the SMILES notation for 3-[[4-amino-3-(2-amino-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one?

The canonical SMILES for 3-[[4-amino-3-(2-amino-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one is Cc1cccc2cc(Cn3nc(-c4ccc5nc(N)oc5c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of 3-[[4-amino-3-(2-amino-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one?

The InChIKey is ZGGRAOJSPDUVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N8O2/c1-16-6-5-7-17-12-20(37(28(38)23(16)17)19-8-3-2-4-9-19)14-36-27-24(26(30)32-15-33-27)25(35-36)18-10-11-21-22(13-18)39-29(31)34-21/h2-13,15H,14H2,1H3,(H2,31,34)(H2,30,32,33).

What are the key properties of 3-[[4-amino-3-(2-amino-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one?

3-[[4-amino-3-(2-amino-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one has a molecular weight of 514.55 g/mol, XLogP of 4.46, 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-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 58008743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).