2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one

C97H71BrF10N30O6S3 — CID 167639582

About 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one

2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 167639582) has the molecular formula C97H71BrF10N30O6S3 and a molecular weight of 2118.92 g/mol. Its IUPAC name is 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 167639582
• Molecular Formula: C97H71BrF10N30O6S3
• Molecular Weight: 2118.92 g/mol
• Exact Mass: 2116.44
• IUPAC Name: 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2scc(C(F)(F)F)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2scc(C(F)(F)F)c2c1=O.Cc1ccccc1-n1c(Cn2nc(Br)c3c(N)ncnc32)nc2scc(C(F)(F)F)c2c1=O.Cc1ccccc1-n1c(Cn2nc(C#CC3CC3)c3c(N)ncnc32)nc2c(C)nn(C)c2c1=O
• InChI: InChI=1S/C26H17F4N7O2S.C26H18F3N7O2S.C25H23N9O.C20H13BrF3N7OS/c1-12-4-2-3-5-17(12)37-18(34-24-19(25(37)39)16(10-40-24)26(28,29)30)9-36-23-20(22(31)32-11-33-23)21(35-36)13-6-14(27)8-15(38)7-13;1-13-5-2-3-8-17(13)36-18(33-24-19(25(36)38)16(11-39-24)26(27,28)29)10-35-23-20(22(30)31-12-32-23)21(34-35)14-6-4-7-15(37)9-14;1-14-6-4-5-7-18(14)34-19(29-21-15(2)30-32(3)22(21)25(34)35)12-33-24-20(23(26)27-13-28-24)17(31-33)11-10-16-8-9-16;1-9-4-2-3-5-11(9)31-12(6-30-17-14(15(21)29-30)16(25)26-8-27-17)28-18-13(19(31)32)10(7-33-18)20(22,23)24/h2-8,10-11,38H,9H2,1H3,(H2,31,32,33);2-9,11-12,37H,10H2,1H3,(H2,30,31,32);4-7,13,16H,8-9,12H2,1-3H3,(H2,26,27,28);2-5,7-8H,6H2,1H3,(H2,25,26,27)
• InChIKey: OZASADVKDBOKHE-UHFFFAOYSA-N
• XLogP: 16.55
• TPSA: 476.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 14
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2118.92
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one (CID 167639582) is 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)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]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one is Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2scc(C(F)(F)F)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2scc(C(F)(F)F)c2c1=O.Cc1ccccc1-n1c(Cn2nc(Br)c3c(N)ncnc32)nc2scc(C(F)(F)F)c2c1=O.Cc1ccccc1-n1c(Cn2nc(C#CC3CC3)c3c(N)ncnc32)nc2c(C)nn(C)c2c1=O.

What is the InChIKey of 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one?

The InChIKey is OZASADVKDBOKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N7O2S.C26H18F3N7O2S.C25H23N9O.C20H13BrF3N7OS/c1-12-4-2-3-5-17(12)37-18(34-24-19(25(37)39)16(10-40-24)26(28,29)30)9-36-23-20(22(31)32-11-33-23)21(35-36)13-6-14(27)8-15(38)7-13;1-13-5-2-3-8-17(13)36-18(33-24-19(25(36)38)16(11-39-24)26(27,28)29)10-35-23-20(22(30)31-12-32-23)21(34-35)14-6-4-7-15(37)9-14;1-14-6-4-5-7-18(14)34-19(29-21-15(2)30-32(3)22(21)25(34)35)12-33-24-20(23(26)27-13-28-24)17(31-33)11-10-16-8-9-16;1-9-4-2-3-5-11(9)31-12(6-30-17-14(15(21)29-30)16(25)26-8-27-17)28-18-13(19(31)32)10(7-33-18)20(22,23)24/h2-8,10-11,38H,9H2,1H3,(H2,31,32,33);2-9,11-12,37H,10H2,1H3,(H2,30,31,32);4-7,13,16H,8-9,12H2,1-3H3,(H2,26,27,28);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]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one?

2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 2118.92 g/mol, XLogP of 16.55, 14 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;5-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methylphenyl)-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167639582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).