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]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one

C90H93N27O6 — CID 157226526

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]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-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;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one (PubChem CID 157226526) has the molecular formula C90H93N27O6 and a molecular weight of 1648.92 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;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-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;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one
• PubChem CID: 157226526
• Molecular Formula: C90H93N27O6
• Molecular Weight: 1648.92 g/mol
• Exact Mass: 1647.78
• 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;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one
• SMILES: CCN1CCC(n2c(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)cc3cccc(C)c3c2=O)CC1.Cc1cccc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)n(C3CCN(C(C)C)CC3)c(=O)c12.Cc1cccc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)n(C3CCN(C)CC3)c(=O)c12
• InChI: InChI=1S/C31H33N9O2.C30H31N9O2.C29H29N9O2/c1-17(2)38-11-9-21(10-12-38)40-22(13-19-6-4-5-18(3)25(19)30(40)41)15-39-29-26(28(32)34-16-35-29)27(37-39)20-7-8-24-23(14-20)36-31(33)42-24;1-3-37-11-9-20(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;1-16-4-3-5-17-12-20(38(28(39)23(16)17)19-8-10-36(2)11-9-19)14-37-27-24(26(30)32-15-33-27)25(35-37)18-6-7-22-21(13-18)34-29(31)40-22/h4-8,13-14,16-17,21H,9-12,15H2,1-3H3,(H2,33,36)(H2,32,34,35);4-8,13-14,16,20H,3,9-12,15H2,1-2H3,(H2,32,35)(H2,31,33,34);3-7,12-13,15,19H,8-11,14H2,1-2H3,(H2,31,34)(H2,30,32,33)
• InChIKey: ATPGUTSHXIXOEE-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 440.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 14
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1648.92
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

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;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-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;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one (CID 157226526) 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;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-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;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-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;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one is CCN1CCC(n2c(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)cc3cccc(C)c3c2=O)CC1.Cc1cccc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)n(C3CCN(C(C)C)CC3)c(=O)c12.Cc1cccc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)n(C3CCN(C)CC3)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-(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]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one?

The InChIKey is ATPGUTSHXIXOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N9O2.C30H31N9O2.C29H29N9O2/c1-17(2)38-11-9-21(10-12-38)40-22(13-19-6-4-5-18(3)25(19)30(40)41)15-39-29-26(28(32)34-16-35-29)27(37-39)20-7-8-24-23(14-20)36-31(33)42-24;1-3-37-11-9-20(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;1-16-4-3-5-17-12-20(38(28(39)23(16)17)19-8-10-36(2)11-9-19)14-37-27-24(26(30)32-15-33-27)25(35-37)18-6-7-22-21(13-18)34-29(31)40-22/h4-8,13-14,16-17,21H,9-12,15H2,1-3H3,(H2,33,36)(H2,32,34,35);4-8,13-14,16,20H,3,9-12,15H2,1-2H3,(H2,32,35)(H2,31,33,34);3-7,12-13,15,19H,8-11,14H2,1-2H3,(H2,31,34)(H2,30,32,33).

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]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-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;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one has a molecular weight of 1648.92 g/mol, XLogP of 12.38, 14 rotatable bonds, 6 hydrogen bond donors, and 33 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;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-methylpiperidin-4-yl)isoquinolin-1-one;3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one is sourced from PubChem (CID 157226526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).