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

C29H23N9O — CID 58008927

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

3-[[4-amino-3-(2-aminoimidazo[1,2-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one (PubChem CID 58008927) has the molecular formula C29H23N9O and a molecular weight of 513.57 g/mol. Its IUPAC name is 3-[[4-amino-3-(2-aminoimidazo[1,2-a]pyridin-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-aminoimidazo[1,2-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
• PubChem CID: 58008927
• Molecular Formula: C29H23N9O
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.20
• IUPAC Name: 3-[[4-amino-3-(2-aminoimidazo[1,2-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
• SMILES: Cc1cccc2cc(Cn3nc(-c4ccc5nc(N)cn5c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C29H23N9O/c1-17-6-5-7-18-12-21(38(29(39)24(17)18)20-8-3-2-4-9-20)14-37-28-25(27(31)32-16-33-28)26(35-37)19-10-11-23-34-22(30)15-36(23)13-19/h2-13,15-16H,14,30H2,1H3,(H2,31,32,33)
• InChIKey: WVMQKDOKTBOMEO-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 134.94 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	513.57
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(2-aminoimidazo[1,2-a]pyridin-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-aminoimidazo[1,2-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one (CID 58008927) is 3-[[4-amino-3-(2-aminoimidazo[1,2-a]pyridin-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-aminoimidazo[1,2-a]pyridin-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-aminoimidazo[1,2-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one is Cc1cccc2cc(Cn3nc(-c4ccc5nc(N)cn5c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.

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

The InChIKey is WVMQKDOKTBOMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N9O/c1-17-6-5-7-18-12-21(38(29(39)24(17)18)20-8-3-2-4-9-20)14-37-28-25(27(31)32-16-33-28)26(35-37)19-10-11-23-34-22(30)15-36(23)13-19/h2-13,15-16H,14,30H2,1H3,(H2,31,32,33).

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

3-[[4-amino-3-(2-aminoimidazo[1,2-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one has a molecular weight of 513.57 g/mol, XLogP of 3.97, 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-aminoimidazo[1,2-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 58008927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).