2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one

C84H63BrCl2I2N28O5S4 — CID 159414262

About 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one

2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 159414262) has the molecular formula C84H63BrCl2I2N28O5S4 and a molecular weight of 2077.50 g/mol. Its IUPAC name is 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-chlorophenyl)-5-methylthieno[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-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• PubChem CID: 159414262
• Molecular Formula: C84H63BrCl2I2N28O5S4
• Molecular Weight: 2077.50 g/mol
• Exact Mass: 2074.11
• IUPAC Name: 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(Br)c3c(N)ncnc32)nc2scc(C)c2c1=O.Cc1cccnc1-n1c(Cn2nc(I)c3c(N)ccnc32)nc2scc(C)c2c1=O.Cc1csc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12.Cc1csc2nc(Cn3nc(I)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12
• InChI: InChI=1S/C25H18ClN7O2S.C20H16BrN7OS.C20H16IN7OS.C19H13ClIN7OS/c1-13-11-36-24-19(13)25(35)33(17-8-3-2-7-16(17)26)18(30-24)10-32-23-20(22(27)28-12-29-23)21(31-32)14-5-4-6-15(34)9-14;1-10-5-3-4-6-12(10)28-13(25-19-14(20(28)29)11(2)8-30-19)7-27-18-15(16(21)26-27)17(22)23-9-24-18;1-10-4-3-6-23-17(10)28-13(25-19-14(20(28)29)11(2)9-30-19)8-27-18-15(16(21)26-27)12(22)5-7-24-18;1-9-7-30-18-13(9)19(29)28(11-5-3-2-4-10(11)20)12(25-18)6-27-17-14(15(21)26-27)16(22)23-8-24-17/h2-9,11-12,34H,10H2,1H3,(H2,27,28,29);3-6,8-9H,7H2,1-2H3,(H2,22,23,24);3-7,9H,8H2,1-2H3,(H2,22,24);2-5,7-8H,6H2,1H3,(H2,22,23,24)
• InChIKey: LOYSLWNNPPPLHZ-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 438.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 13
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2077.50
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

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-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-chlorophenyl)-5-methylthieno[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-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one (CID 159414262) is 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-chlorophenyl)-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]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-chlorophenyl)-5-methylthieno[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-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is Cc1ccccc1-n1c(Cn2nc(Br)c3c(N)ncnc32)nc2scc(C)c2c1=O.Cc1cccnc1-n1c(Cn2nc(I)c3c(N)ccnc32)nc2scc(C)c2c1=O.Cc1csc2nc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12.Cc1csc2nc(Cn3nc(I)c4c(N)ncnc43)n(-c3ccccc3Cl)c(=O)c12.

What is the InChIKey of 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one?

The InChIKey is LOYSLWNNPPPLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN7O2S.C20H16BrN7OS.C20H16IN7OS.C19H13ClIN7OS/c1-13-11-36-24-19(13)25(35)33(17-8-3-2-7-16(17)26)18(30-24)10-32-23-20(22(27)28-12-29-23)21(31-32)14-5-4-6-15(34)9-14;1-10-5-3-4-6-12(10)28-13(25-19-14(20(28)29)11(2)8-30-19)7-27-18-15(16(21)26-27)17(22)23-9-24-18;1-10-4-3-6-23-17(10)28-13(25-19-14(20(28)29)11(2)9-30-19)8-27-18-15(16(21)26-27)12(22)5-7-24-18;1-9-7-30-18-13(9)19(29)28(11-5-3-2-4-10(11)20)12(25-18)6-27-17-14(15(21)26-27)16(22)23-8-24-17/h2-9,11-12,34H,10H2,1H3,(H2,27,28,29);3-6,8-9H,7H2,1-2H3,(H2,22,23,24);3-7,9H,8H2,1-2H3,(H2,22,24);2-5,7-8H,6H2,1H3,(H2,22,23,24).

What are the key properties of 2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one?

2-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 2077.50 g/mol, XLogP of 15.37, 13 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-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-b]pyridin-1-yl)methyl]-5-methyl-3-(3-methyl-2-pyridinyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 159414262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).