3-[[4-amino-6-[3-[[4-(aminomethyl)-3-bromopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-hydroxy-8-methyl-2-(3-methyl-2-pyridinyl)-1H-isoquinolin-6-yl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one

C51H42BrFN14O3 — CID 138659295

About 3-[[4-amino-6-[3-[[4-(aminomethyl)-3-bromopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-hydroxy-8-methyl-2-(3-methyl-2-pyridinyl)-1H-isoquinolin-6-yl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one

3-[[4-amino-6-[3-[[4-(aminomethyl)-3-bromopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-hydroxy-8-methyl-2-(3-methyl-2-pyridinyl)-1H-isoquinolin-6-yl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one (PubChem CID 138659295) has the molecular formula C51H42BrFN14O3 and a molecular weight of 997.89 g/mol. Its IUPAC name is 3-[[4-amino-6-[3-[[4-(aminomethyl)-3-bromopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-hydroxy-8-methyl-2-(3-methyl-2-pyridinyl)-1H-isoquinolin-6-yl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[4-amino-6-[3-[[4-(aminomethyl)-3-bromopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-hydroxy-8-methyl-2-(3-methyl-2-pyridinyl)-1H-isoquinolin-6-yl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
• PubChem CID: 138659295
• Molecular Formula: C51H42BrFN14O3
• Molecular Weight: 997.89 g/mol
• Exact Mass: 996.27
• IUPAC Name: 3-[[4-amino-6-[3-[[4-(aminomethyl)-3-bromopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-hydroxy-8-methyl-2-(3-methyl-2-pyridinyl)-1H-isoquinolin-6-yl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
• SMILES: Cc1cccnc1N1C(Cn2nc(Br)c3c(CN)ncnc32)=Cc2cc(-c3nc(N)c4c(-c5cc(O)cc(F)c5)nn(Cc5cc6cccc(C)c6c(=O)n5-c5ncccc5C)c4n3)cc(C)c2C1O
• InChI: InChI=1S/C51H42BrFN14O3/c1-25-8-5-11-29-17-34(66(50(69)38(25)29)46-26(2)9-6-12-56-46)23-65-49-41(42(62-65)31-16-33(53)20-36(68)19-31)44(55)60-45(61-49)32-14-28(4)39-30(15-32)18-35(67(51(39)70)47-27(3)10-7-13-57-47)22-64-48-40(43(52)63-64)37(21-54)58-24-59-48/h5-20,24,51,68,70H,21-23,54H2,1-4H3,(H2,55,60,61)
• InChIKey: LDRDWNPAGUBOQN-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 230.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.89
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-[3-[[4-(aminomethyl)-3-bromopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-hydroxy-8-methyl-2-(3-methyl-2-pyridinyl)-1H-isoquinolin-6-yl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one?

The IUPAC name of 3-[[4-amino-6-[3-[[4-(aminomethyl)-3-bromopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-hydroxy-8-methyl-2-(3-methyl-2-pyridinyl)-1H-isoquinolin-6-yl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one (CID 138659295) is 3-[[4-amino-6-[3-[[4-(aminomethyl)-3-bromopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-hydroxy-8-methyl-2-(3-methyl-2-pyridinyl)-1H-isoquinolin-6-yl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one.

What is the SMILES notation for 3-[[4-amino-6-[3-[[4-(aminomethyl)-3-bromopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-hydroxy-8-methyl-2-(3-methyl-2-pyridinyl)-1H-isoquinolin-6-yl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one?

The canonical SMILES for 3-[[4-amino-6-[3-[[4-(aminomethyl)-3-bromopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-hydroxy-8-methyl-2-(3-methyl-2-pyridinyl)-1H-isoquinolin-6-yl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one is Cc1cccnc1N1C(Cn2nc(Br)c3c(CN)ncnc32)=Cc2cc(-c3nc(N)c4c(-c5cc(O)cc(F)c5)nn(Cc5cc6cccc(C)c6c(=O)n5-c5ncccc5C)c4n3)cc(C)c2C1O.

What is the InChIKey of 3-[[4-amino-6-[3-[[4-(aminomethyl)-3-bromopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-hydroxy-8-methyl-2-(3-methyl-2-pyridinyl)-1H-isoquinolin-6-yl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one?

The InChIKey is LDRDWNPAGUBOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42BrFN14O3/c1-25-8-5-11-29-17-34(66(50(69)38(25)29)46-26(2)9-6-12-56-46)23-65-49-41(42(62-65)31-16-33(53)20-36(68)19-31)44(55)60-45(61-49)32-14-28(4)39-30(15-32)18-35(67(51(39)70)47-27(3)10-7-13-57-47)22-64-48-40(43(52)63-64)37(21-54)58-24-59-48/h5-20,24,51,68,70H,21-23,54H2,1-4H3,(H2,55,60,61).

What are the key properties of 3-[[4-amino-6-[3-[[4-(aminomethyl)-3-bromopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-hydroxy-8-methyl-2-(3-methyl-2-pyridinyl)-1H-isoquinolin-6-yl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one?

3-[[4-amino-6-[3-[[4-(aminomethyl)-3-bromopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-hydroxy-8-methyl-2-(3-methyl-2-pyridinyl)-1H-isoquinolin-6-yl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one has a molecular weight of 997.89 g/mol, XLogP of 7.88, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-6-[3-[[4-(aminomethyl)-3-bromopyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-hydroxy-8-methyl-2-(3-methyl-2-pyridinyl)-1H-isoquinolin-6-yl]-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one is sourced from PubChem (CID 138659295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).