7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one

C94H79FN28O6S2 — CID 162024639

About 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one

7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 162024639) has the molecular formula C94H79FN28O6S2 and a molecular weight of 1779.99 g/mol. Its IUPAC name is 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 162024639
• Molecular Formula: C94H79FN28O6S2
• Molecular Weight: 1779.99 g/mol
• Exact Mass: 1778.62
• IUPAC Name: 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
• SMILES: Cc1cc2c(=O)n(-c3ccccc3C)c(Cn3nc(C#C[C@H](C)O)c4c(N)ncnc43)nc2s1.Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)cc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2ncc3c(N)ncnc32)nc2scc(C)c2c1=O
• InChI: InChI=1S/C28H22FN7O2.C24H21N7O2S.C22H19N7O.C20H17N7OS/c1-15-5-3-4-6-22(15)36-19(12-21-23(28(36)38)16(2)7-8-31-21)13-35-27-24(26(30)32-14-33-27)25(34-35)17-9-18(29)11-20(37)10-17;1-13-6-4-5-7-18(13)31-19(28-23-16(24(31)33)10-15(3)34-23)11-30-22-20(21(25)26-12-27-22)17(29-30)9-8-14(2)32;1-13-5-3-4-6-17(13)29-15(9-16-18(22(29)30)14(2)7-8-24-16)10-28-12-27-19-20(23)25-11-26-21(19)28;1-11-5-3-4-6-14(11)27-15(25-19-16(20(27)28)12(2)9-29-19)8-26-18-13(7-24-26)17(21)22-10-23-18/h3-12,14,37H,13H2,1-2H3,(H2,30,32,33);4-7,10,12,14,32H,11H2,1-3H3,(H2,25,26,27);3-9,11-12H,10H2,1-2H3,(H2,23,25,26);3-7,9-10H,8H2,1-2H3,(H2,21,22,23)/t;14-;;/m.0../s1
• InChIKey: YVFASXUCVZAZFI-IGTLABLOSA-N
• XLogP: 12.46
• TPSA: 458.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 13
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1779.99
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 162024639) is 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one is Cc1cc2c(=O)n(-c3ccccc3C)c(Cn3nc(C#C[C@H](C)O)c4c(N)ncnc43)nc2s1.Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)cc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2ncc3c(N)ncnc32)nc2scc(C)c2c1=O.

What is the InChIKey of 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one?

The InChIKey is YVFASXUCVZAZFI-IGTLABLOSA-N. The full InChI is InChI=1S/C28H22FN7O2.C24H21N7O2S.C22H19N7O.C20H17N7OS/c1-15-5-3-4-6-22(15)36-19(12-21-23(28(36)38)16(2)7-8-31-21)13-35-27-24(26(30)32-14-33-27)25(34-35)17-9-18(29)11-20(37)10-17;1-13-6-4-5-7-18(13)31-19(28-23-16(24(31)33)10-15(3)34-23)11-30-22-20(21(25)26-12-27-22)17(29-30)9-8-14(2)32;1-13-5-3-4-6-17(13)29-15(9-16-18(22(29)30)14(2)7-8-24-16)10-28-12-27-19-20(23)25-11-26-21(19)28;1-11-5-3-4-6-14(11)27-15(25-19-16(20(27)28)12(2)9-29-19)8-26-18-13(7-24-26)17(21)22-10-23-18/h3-12,14,37H,13H2,1-2H3,(H2,30,32,33);4-7,10,12,14,32H,11H2,1-3H3,(H2,25,26,27);3-9,11-12H,10H2,1-2H3,(H2,23,25,26);3-7,9-10H,8H2,1-2H3,(H2,21,22,23)/t;14-;;/m.0../s1.

What are the key properties of 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one?

7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 1779.99 g/mol, XLogP of 12.46, 13 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[[4-amino-3-[(3S)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;7-[(6-aminopurin-9-yl)methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 162024639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).