2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one

C88H64Br2ClF9N28O5S4 — CID 159505575

About 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one

2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 159505575) has the molecular formula C88H64Br2ClF9N28O5S4 and a molecular weight of 2088.18 g/mol. Its IUPAC name is 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 159505575
• Molecular Formula: C88H64Br2ClF9N28O5S4
• Molecular Weight: 2088.18 g/mol
• Exact Mass: 2084.24
• IUPAC Name: 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1csc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3C(F)(F)F)c(=O)c12.Cc1csc2nc(Cn3nc(Br)c4c(N)ncnc43)n(-c3ccccc3C(C)C)c(=O)c12.Cc1csc2nc(Cn3nc(Br)c4c(N)ncnc43)n(-c3ccccc3C(F)(F)F)c(=O)c12.Cc1csc2nc(Cn3nc(Cl)c4c(N)ncnc43)n(-c3ccccc3C(F)(F)F)c(=O)c12
• InChI: InChI=1S/C26H18F3N7O2S.C22H20BrN7OS.C20H13BrF3N7OS.C20H13ClF3N7OS/c1-13-11-39-24-19(13)25(38)36(17-8-3-2-7-16(17)26(27,28)29)18(33-24)10-35-23-20(22(30)31-12-32-23)21(34-35)14-5-4-6-15(37)9-14;1-11(2)13-6-4-5-7-14(13)30-15(27-21-16(22(30)31)12(3)9-32-21)8-29-20-17(18(23)28-29)19(24)25-10-26-20;2*1-9-7-33-18-13(9)19(32)31(11-5-3-2-4-10(11)20(22,23)24)12(28-18)6-30-17-14(15(21)29-30)16(25)26-8-27-17/h2-9,11-12,37H,10H2,1H3,(H2,30,31,32);4-7,9-11H,8H2,1-3H3,(H2,24,25,26);2*2-5,7-8H,6H2,1H3,(H2,25,26,27)
• InChIKey: LZYCWZFMAFTYPH-UHFFFAOYSA-N
• XLogP: 17.83
• TPSA: 438.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 14
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2088.18
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one (CID 159505575) is 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one is Cc1csc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3C(F)(F)F)c(=O)c12.Cc1csc2nc(Cn3nc(Br)c4c(N)ncnc43)n(-c3ccccc3C(C)C)c(=O)c12.Cc1csc2nc(Cn3nc(Br)c4c(N)ncnc43)n(-c3ccccc3C(F)(F)F)c(=O)c12.Cc1csc2nc(Cn3nc(Cl)c4c(N)ncnc43)n(-c3ccccc3C(F)(F)F)c(=O)c12.

What is the InChIKey of 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one?

The InChIKey is LZYCWZFMAFTYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N7O2S.C22H20BrN7OS.C20H13BrF3N7OS.C20H13ClF3N7OS/c1-13-11-39-24-19(13)25(38)36(17-8-3-2-7-16(17)26(27,28)29)18(33-24)10-35-23-20(22(30)31-12-32-23)21(34-35)14-5-4-6-15(37)9-14;1-11(2)13-6-4-5-7-14(13)30-15(27-21-16(22(30)31)12(3)9-32-21)8-29-20-17(18(23)28-29)19(24)25-10-26-20;2*1-9-7-33-18-13(9)19(32)31(11-5-3-2-4-10(11)20(22,23)24)12(28-18)6-30-17-14(15(21)29-30)16(25)26-8-27-17/h2-9,11-12,37H,10H2,1H3,(H2,30,31,32);4-7,9-11H,8H2,1-3H3,(H2,24,25,26);2*2-5,7-8H,6H2,1H3,(H2,25,26,27).

What are the key properties of 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one?

2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 2088.18 g/mol, XLogP of 17.83, 14 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 159505575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).