5-[4-amino-1-[(8-methyl-1-phenoxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

C29H22N8O2 — CID 71142655

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

5-[4-amino-1-[(8-methyl-1-phenoxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (PubChem CID 71142655) has the molecular formula C29H22N8O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is 5-[4-amino-1-[(8-methyl-1-phenoxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: 5-[4-amino-1-[(8-methyl-1-phenoxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
• PubChem CID: 71142655
• Molecular Formula: C29H22N8O2
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.19
• IUPAC Name: 5-[4-amino-1-[(8-methyl-1-phenoxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
• SMILES: Cc1cccc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)nc(Oc3ccccc3)c12
• InChI: InChI=1S/C29H22N8O2/c1-16-6-5-7-17-12-19(34-28(23(16)17)38-20-8-3-2-4-9-20)14-37-27-24(26(30)32-15-33-27)25(36-37)18-10-11-22-21(13-18)35-29(31)39-22/h2-13,15H,14H2,1H3,(H2,31,35)(H2,30,32,33)
• InChIKey: MAKAEENAJZMUSD-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 143.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[4-amino-1-[(8-methyl-1-phenoxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (CID 71142655) is 5-[4-amino-1-[(8-methyl-1-phenoxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.

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

The canonical SMILES for 5-[4-amino-1-[(8-methyl-1-phenoxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is Cc1cccc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)nc(Oc3ccccc3)c12.

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

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

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

5-[4-amino-1-[(8-methyl-1-phenoxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine has a molecular weight of 514.55 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-1-[(8-methyl-1-phenoxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 71142655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).