3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-7-[2-[4-[3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-1-oxoisoquinolin-2-yl]piperidin-1-yl]propyl]-8-methyl-2-phenylisoquinolin-1-one

C60H53N17O4 — CID 138659570

About 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-7-[2-[4-[3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-1-oxoisoquinolin-2-yl]piperidin-1-yl]propyl]-8-methyl-2-phenylisoquinolin-1-one

3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-7-[2-[4-[3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-1-oxoisoquinolin-2-yl]piperidin-1-yl]propyl]-8-methyl-2-phenylisoquinolin-1-one (PubChem CID 138659570) has the molecular formula C60H53N17O4 and a molecular weight of 1076.20 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]-7-[2-[4-[3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-1-oxoisoquinolin-2-yl]piperidin-1-yl]propyl]-8-methyl-2-phenylisoquinolin-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]-7-[2-[4-[3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-1-oxoisoquinolin-2-yl]piperidin-1-yl]propyl]-8-methyl-2-phenylisoquinolin-1-one
• PubChem CID: 138659570
• Molecular Formula: C60H53N17O4
• Molecular Weight: 1076.20 g/mol
• Exact Mass: 1075.45
• IUPAC Name: 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-7-[2-[4-[3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-1-oxoisoquinolin-2-yl]piperidin-1-yl]propyl]-8-methyl-2-phenylisoquinolin-1-one
• SMILES: Cc1c(CC(C)N2CCC(n3c(Cn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)cc4cccc(C)c4c3=O)CC2)ccc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C60H53N17O4/c1-31-8-7-9-35-23-41(27-74-55-49(53(61)65-29-67-55)51(71-74)37-14-16-45-43(25-37)69-59(63)80-45)77(57(78)47(31)35)40-18-20-73(21-19-40)32(2)22-34-12-13-36-24-42(76(39-10-5-4-6-11-39)58(79)48(36)33(34)3)28-75-56-50(54(62)66-30-68-56)52(72-75)38-15-17-46-44(26-38)70-60(64)81-46/h4-17,23-26,29-30,32,40H,18-22,27-28H2,1-3H3,(H2,63,69)(H2,64,70)(H2,61,65,67)(H2,62,66,68)
• InChIKey: PPFIXXHYPIZDGS-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 290.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.20
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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]-7-[2-[4-[3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-1-oxoisoquinolin-2-yl]piperidin-1-yl]propyl]-8-methyl-2-phenylisoquinolin-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]-7-[2-[4-[3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-1-oxoisoquinolin-2-yl]piperidin-1-yl]propyl]-8-methyl-2-phenylisoquinolin-1-one (CID 138659570) is 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-7-[2-[4-[3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-1-oxoisoquinolin-2-yl]piperidin-1-yl]propyl]-8-methyl-2-phenylisoquinolin-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]-7-[2-[4-[3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-1-oxoisoquinolin-2-yl]piperidin-1-yl]propyl]-8-methyl-2-phenylisoquinolin-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]-7-[2-[4-[3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-1-oxoisoquinolin-2-yl]piperidin-1-yl]propyl]-8-methyl-2-phenylisoquinolin-1-one is Cc1c(CC(C)N2CCC(n3c(Cn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)cc4cccc(C)c4c3=O)CC2)ccc2cc(Cn3nc(-c4ccc5oc(N)nc5c4)c4c(N)ncnc43)n(-c3ccccc3)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]-7-[2-[4-[3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-1-oxoisoquinolin-2-yl]piperidin-1-yl]propyl]-8-methyl-2-phenylisoquinolin-1-one?

The InChIKey is PPFIXXHYPIZDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H53N17O4/c1-31-8-7-9-35-23-41(27-74-55-49(53(61)65-29-67-55)51(71-74)37-14-16-45-43(25-37)69-59(63)80-45)77(57(78)47(31)35)40-18-20-73(21-19-40)32(2)22-34-12-13-36-24-42(76(39-10-5-4-6-11-39)58(79)48(36)33(34)3)28-75-56-50(54(62)66-30-68-56)52(72-75)38-15-17-46-44(26-38)70-60(64)81-46/h4-17,23-26,29-30,32,40H,18-22,27-28H2,1-3H3,(H2,63,69)(H2,64,70)(H2,61,65,67)(H2,62,66,68).

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]-7-[2-[4-[3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-1-oxoisoquinolin-2-yl]piperidin-1-yl]propyl]-8-methyl-2-phenylisoquinolin-1-one?

3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-7-[2-[4-[3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-1-oxoisoquinolin-2-yl]piperidin-1-yl]propyl]-8-methyl-2-phenylisoquinolin-1-one has a molecular weight of 1076.20 g/mol, XLogP of 8.51, 11 rotatable bonds, 4 hydrogen bond donors, and 21 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]-7-[2-[4-[3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-1-oxoisoquinolin-2-yl]piperidin-1-yl]propyl]-8-methyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 138659570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).