2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid

C52H42BF2IN14O6S2 — CID 161489622

IUPAC2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid
SMILESCc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2scc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)nc2scc(C)c2c1=O.OB(O)c1cc(O)cc(F)c1
InChIInChI=1S/C26H20FN7O2S.C20H16IN7OS.C6H6BFO3/c1-13-5-3-4-6-18(13)34-19(31-25-20(26(34)36)14(2)11-37-25)10-33-24-21(23(28)29-12-30-24)22(32-33)15-7-16(27)9-17(35)8-15;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;8-5-1-4(7(10)11)2-6(9)3-5/h3-9,11-12,35H,10H2,1-2H3,(H2,28,29,30);3-6,8-9H,7H2,1-2H3,(H2,22,23,24);1-3,9-11H
InChIKeyWFKXQWHJQIWQGW-UHFFFAOYSA-N
MW1198.85 g/mol
LogP7.00
Rot. Bonds8

About 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid

2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid (PubChem CID 161489622) has the molecular formula C52H42BF2IN14O6S2 and a molecular weight of 1198.85 g/mol. Its IUPAC name is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid.

Molecular Properties

Compound Name2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid
PubChem CID161489622
Molecular FormulaC52H42BF2IN14O6S2
Molecular Weight1198.85 g/mol
Exact Mass1198.20
IUPAC Name2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid
SMILESCc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2scc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)nc2scc(C)c2c1=O.OB(O)c1cc(O)cc(F)c1
InChIInChI=1S/C26H20FN7O2S.C20H16IN7OS.C6H6BFO3/c1-13-5-3-4-6-18(13)34-19(31-25-20(26(34)36)14(2)11-37-25)10-33-24-21(23(28)29-12-30-24)22(32-33)15-7-16(27)9-17(35)8-15;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;8-5-1-4(7(10)11)2-6(9)3-5/h3-9,11-12,35H,10H2,1-2H3,(H2,28,29,30);3-6,8-9H,7H2,1-2H3,(H2,22,23,24);1-3,9-11H
InChIKeyWFKXQWHJQIWQGW-UHFFFAOYSA-N
XLogP7.00
TPSA289.94 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001198.85
LogP ≤ 57.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid with MolForge

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Related Compounds

2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-chlorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 58158341
2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 58158232
2-[[4-amino-3-(2-cyclopropylethynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one
CID 160707738
2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 58158227
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one
CID 58008741
2-[[4-amino-3-(3-chloro-4-hydroxyphenyl)pyrazolo[3,4-b]pyridin-1-yl]methyl]-3-(2-fluorophenyl)-5-methylthieno[2,3-d]pyrimidin-4-one
CID 159048297
2-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(2-bromophenyl)-5-methylquinazolin-4-one
CID 90384111
2-[(4-amino-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one
CID 58158205
2-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 58158178
3-[4-amino-1-[(2-ethylquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58514974
3-[[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
CID 58008817
3-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one;ethane;propane
CID 144620413

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid?
The IUPAC name of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid (CID 161489622) is 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid.
What is the SMILES notation for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid?
The canonical SMILES for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid is Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2scc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)nc2scc(C)c2c1=O.OB(O)c1cc(O)cc(F)c1.
What is the InChIKey of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid?
The InChIKey is WFKXQWHJQIWQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN7O2S.C20H16IN7OS.C6H6BFO3/c1-13-5-3-4-6-18(13)34-19(31-25-20(26(34)36)14(2)11-37-25)10-33-24-21(23(28)29-12-30-24)22(32-33)15-7-16(27)9-17(35)8-15;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;8-5-1-4(7(10)11)2-6(9)3-5/h3-9,11-12,35H,10H2,1-2H3,(H2,28,29,30);3-6,8-9H,7H2,1-2H3,(H2,22,23,24);1-3,9-11H.
What are the key properties of 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid?
2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid has a molecular weight of 1198.85 g/mol, XLogP of 7.00, 8 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;2-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-one;(3-fluoro-5-hydroxyphenyl)boronic acid is sourced from PubChem (CID 161489622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).