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

C30H31N9O2 — CID 58008683

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

3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one (PubChem CID 58008683) has the molecular formula C30H31N9O2 and a molecular weight of 549.64 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-(1-ethylpiperidin-4-yl)-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-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one
• PubChem CID: 58008683
• Molecular Formula: C30H31N9O2
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.26
• IUPAC Name: 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one
• SMILES: CCN1CCC(n2c(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)cc3cccc(C)c3c2=O)CC1
• InChI: InChI=1S/C30H31N9O2/c1-3-37-11-9-20(10-12-37)39-21(13-18-6-4-5-17(2)24(18)29(39)40)15-38-28-25(27(31)33-16-34-28)26(36-38)19-7-8-23-22(14-19)35-30(32)41-23/h4-8,13-14,16,20H,3,9-12,15H2,1-2H3,(H2,32,35)(H2,31,33,34)
• InChIKey: UMASZUHQZZGDNQ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 146.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(1-ethylpiperidin-4-yl)-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-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one (CID 58008683) is 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-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-(1-ethylpiperidin-4-yl)-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-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one is CCN1CCC(n2c(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)cc3cccc(C)c3c2=O)CC1.

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-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one?

The InChIKey is UMASZUHQZZGDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N9O2/c1-3-37-11-9-20(10-12-37)39-21(13-18-6-4-5-17(2)24(18)29(39)40)15-38-28-25(27(31)33-16-34-28)26(36-38)19-7-8-23-22(14-19)35-30(32)41-23/h4-8,13-14,16,20H,3,9-12,15H2,1-2H3,(H2,32,35)(H2,31,33,34).

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-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one?

3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one has a molecular weight of 549.64 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 11 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-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one is sourced from PubChem (CID 58008683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).