2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one

C96H78BrFN28O11S4 — CID 167560647

About 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one

2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 167560647) has the molecular formula C96H78BrFN28O11S4 and a molecular weight of 2027.03 g/mol. Its IUPAC name is 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 167560647
• Molecular Formula: C96H78BrFN28O11S4
• Molecular Weight: 2027.03 g/mol
• Exact Mass: 2024.45
• IUPAC Name: 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• SMILES: COc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2scc(C)c2c1=O.COc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2scc(C)c2c1=O.COc1ccccc1-n1c(Cn2nc(Br)c3c(N)ncnc32)nc2scc(C)c2c1=O.COc1ccccc1-n1c(Cn2nc(C#C[C@@H](C)O)c3c(N)ncnc32)nc2scc(C)c2c1=O
• InChI: InChI=1S/C26H20FN7O3S.C26H21N7O3S.C24H21N7O3S.C20H16BrN7O2S/c1-13-11-38-25-20(13)26(36)34(17-5-3-4-6-18(17)37-2)19(31-25)10-33-24-21(23(28)29-12-30-24)22(32-33)14-7-15(27)9-16(35)8-14;1-14-12-37-25-20(14)26(35)33(17-8-3-4-9-18(17)36-2)19(30-25)11-32-24-21(23(27)28-13-29-24)22(31-32)15-6-5-7-16(34)10-15;1-13-11-35-23-19(13)24(33)31(16-6-4-5-7-17(16)34-3)18(28-23)10-30-22-20(21(25)26-12-27-22)15(29-30)9-8-14(2)32;1-10-8-31-19-14(10)20(29)28(11-5-3-4-6-12(11)30-2)13(25-19)7-27-18-15(16(21)26-27)17(22)23-9-24-18/h3-9,11-12,35H,10H2,1-2H3,(H2,28,29,30);3-10,12-13,34H,11H2,1-2H3,(H2,27,28,29);4-7,11-12,14,32H,10H2,1-3H3,(H2,25,26,27);3-6,8-9H,7H2,1-2H3,(H2,22,23,24)/t;;14-;/m..1./s1
• InChIKey: DPNBAZIXIMLFLB-PIXPJRFFSA-N
• XLogP: 13.52
• TPSA: 515.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 43
• Rotatable Bonds: 18
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2027.03
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	43

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-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (CID 167560647) is 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[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-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is COc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2scc(C)c2c1=O.COc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2scc(C)c2c1=O.COc1ccccc1-n1c(Cn2nc(Br)c3c(N)ncnc32)nc2scc(C)c2c1=O.COc1ccccc1-n1c(Cn2nc(C#C[C@@H](C)O)c3c(N)ncnc32)nc2scc(C)c2c1=O.

What is the InChIKey of 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is DPNBAZIXIMLFLB-PIXPJRFFSA-N. The full InChI is InChI=1S/C26H20FN7O3S.C26H21N7O3S.C24H21N7O3S.C20H16BrN7O2S/c1-13-11-38-25-20(13)26(36)34(17-5-3-4-6-18(17)37-2)19(31-25)10-33-24-21(23(28)29-12-30-24)22(32-33)14-7-15(27)9-16(35)8-14;1-14-12-37-25-20(14)26(35)33(17-8-3-4-9-18(17)36-2)19(30-25)11-32-24-21(23(27)28-13-29-24)22(31-32)15-6-5-7-16(34)10-15;1-13-11-35-23-19(13)24(33)31(16-6-4-5-7-17(16)34-3)18(28-23)10-30-22-20(21(25)26-12-27-22)15(29-30)9-8-14(2)32;1-10-8-31-19-14(10)20(29)28(11-5-3-4-6-12(11)30-2)13(25-19)7-27-18-15(16(21)26-27)17(22)23-9-24-18/h3-9,11-12,35H,10H2,1-2H3,(H2,28,29,30);3-10,12-13,34H,11H2,1-2H3,(H2,27,28,29);4-7,11-12,14,32H,10H2,1-3H3,(H2,25,26,27);3-6,8-9H,7H2,1-2H3,(H2,22,23,24)/t;;14-;/m..1./s1.

What are the key properties of 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one?

2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 2027.03 g/mol, XLogP of 13.52, 18 rotatable bonds, 7 hydrogen bond donors, and 43 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-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167560647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).