2-[[4-amino-3-(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;2-(chloromethyl)-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;(3-hydroxyphenyl)boronic acid;5-iodo-7H-pyrrolo[3,4-d]pyrimidin-4-amine;methane

C79H77BClI2N23O7 — CID 158449390

IUPAC2-[[4-amino-3-(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;2-(chloromethyl)-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;(3-hydroxyphenyl)boronic acid;5-iodo-7H-pyrrolo[3,4-d]pyrimidin-4-amine;methane
SMILESC.C.C.Cc1ccccc1-n1c(CCl)nc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)nc2nccc(C)c2c1=O.Nc1ncnc2c1C(I)=NC2.OB(O)c1cccc(O)c1
InChIInChI=1S/C27H22N8O2.C21H17IN8O.C16H14ClN3O.C6H7BO3.C6H5IN4.3CH4/c1-15-6-3-4-9-19(15)35-20(32-25-21(27(35)37)16(2)10-11-29-25)13-34-26-22(24(28)30-14-31-26)23(33-34)17-7-5-8-18(36)12-17;1-11-5-3-4-6-13(11)30-14(27-19-15(21(30)31)12(2)7-8-24-19)9-29-20-16(17(22)28-29)18(23)25-10-26-20;1-10-5-3-4-6-12(10)20-13(9-17)19-15-14(16(20)21)11(2)7-8-18-15;8-6-3-1-2-5(4-6)7(9)10;7-5-4-3(1-9-5)10-2-11-6(4)8;;;/h3-12,14,36H,13H2,1-2H3,(H2,28,30,31);3-8,10H,9H2,1-2H3,(H2,23,25,26);3-8H,9H2,1-2H3;1-4,8-10H;2H,1H2,(H2,8,10,11);3*1H4
InChIKeyHDUHUSLMXBPVNN-UHFFFAOYSA-N
MW1760.71 g/mol
LogP11.18
Rot. Bonds10

About 2-[[4-amino-3-(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;2-(chloromethyl)-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;(3-hydroxyphenyl)boronic acid;5-iodo-7H-pyrrolo[3,4-d]pyrimidin-4-amine;methane

2-[[4-amino-3-(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;2-(chloromethyl)-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;(3-hydroxyphenyl)boronic acid;5-iodo-7H-pyrrolo[3,4-d]pyrimidin-4-amine;methane (PubChem CID 158449390) has the molecular formula C79H77BClI2N23O7 and a molecular weight of 1760.71 g/mol. Its IUPAC name is 2-[[4-amino-3-(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;2-(chloromethyl)-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;(3-hydroxyphenyl)boronic acid;5-iodo-7H-pyrrolo[3,4-d]pyrimidin-4-amine;methane.

Molecular Properties

Compound Name2-[[4-amino-3-(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;2-(chloromethyl)-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;(3-hydroxyphenyl)boronic acid;5-iodo-7H-pyrrolo[3,4-d]pyrimidin-4-amine;methane
PubChem CID158449390
Molecular FormulaC79H77BClI2N23O7
Molecular Weight1760.71 g/mol
Exact Mass1759.42
IUPAC Name2-[[4-amino-3-(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;2-(chloromethyl)-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;(3-hydroxyphenyl)boronic acid;5-iodo-7H-pyrrolo[3,4-d]pyrimidin-4-amine;methane
SMILESC.C.C.Cc1ccccc1-n1c(CCl)nc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)nc2nccc(C)c2c1=O.Nc1ncnc2c1C(I)=NC2.OB(O)c1cccc(O)c1
InChIInChI=1S/C27H22N8O2.C21H17IN8O.C16H14ClN3O.C6H7BO3.C6H5IN4.3CH4/c1-15-6-3-4-9-19(15)35-20(32-25-21(27(35)37)16(2)10-11-29-25)13-34-26-22(24(28)30-14-31-26)23(33-34)17-7-5-8-18(36)12-17;1-11-5-3-4-6-13(11)30-14(27-19-15(21(30)31)12(2)7-8-24-19)9-29-20-16(17(22)28-29)18(23)25-10-26-20;1-10-5-3-4-6-12(10)20-13(9-17)19-15-14(16(20)21)11(2)7-8-18-15;8-6-3-1-2-5(4-6)7(9)10;7-5-4-3(1-9-5)10-2-11-6(4)8;;;/h3-12,14,36H,13H2,1-2H3,(H2,28,30,31);3-8,10H,9H2,1-2H3,(H2,23,25,26);3-8H,9H2,1-2H3;1-4,8-10H;2H,1H2,(H2,8,10,11);3*1H4
InChIKeyHDUHUSLMXBPVNN-UHFFFAOYSA-N
XLogP11.18
TPSA427.66 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds10
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001760.71
LogP ≤ 511.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 2-[[4-amino-3-(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;2-(chloromethyl)-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;(3-hydroxyphenyl)boronic acid;5-iodo-7H-pyrrolo[3,4-d]pyrimidin-4-amine;methane with MolForge

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Related Compounds

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
CID 44158559
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
CID 58158168
7-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one
CID 58158217
7-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-methylphenyl)-1,6-naphthyridin-5-one
CID 58158245
7-[[4-Amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one
CID 58158246
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
CID 58158331
7-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-6-(2-fluorophenyl)-4-methyl-1,6-naphthyridin-5-one
CID 58158336
7-[[4-Amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-4-methyl-6-(2-methylphenyl)-1,6-naphthyridin-5-one
CID 44158665
2-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one
CID 44158450
7-((4-amino-3-(3-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)-4-methyl-6-o-tolyl-1,6-naphthyridin-5(6H)-one
CID 58158324
2-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]-5-(4-morpholin-4-yl-4-oxobutyl)quinazolin-4-one
CID 68169447
2-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73508012

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(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;2-(chloromethyl)-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;(3-hydroxyphenyl)boronic acid;5-iodo-7H-pyrrolo[3,4-d]pyrimidin-4-amine;methane?
The IUPAC name of 2-[[4-amino-3-(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;2-(chloromethyl)-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;(3-hydroxyphenyl)boronic acid;5-iodo-7H-pyrrolo[3,4-d]pyrimidin-4-amine;methane (CID 158449390) is 2-[[4-amino-3-(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;2-(chloromethyl)-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;(3-hydroxyphenyl)boronic acid;5-iodo-7H-pyrrolo[3,4-d]pyrimidin-4-amine;methane.
What is the SMILES notation for 2-[[4-amino-3-(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;2-(chloromethyl)-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;(3-hydroxyphenyl)boronic acid;5-iodo-7H-pyrrolo[3,4-d]pyrimidin-4-amine;methane?
The canonical SMILES for 2-[[4-amino-3-(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;2-(chloromethyl)-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;(3-hydroxyphenyl)boronic acid;5-iodo-7H-pyrrolo[3,4-d]pyrimidin-4-amine;methane is C.C.C.Cc1ccccc1-n1c(CCl)nc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)nc2nccc(C)c2c1=O.Nc1ncnc2c1C(I)=NC2.OB(O)c1cccc(O)c1.
What is the InChIKey of 2-[[4-amino-3-(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;2-(chloromethyl)-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;(3-hydroxyphenyl)boronic acid;5-iodo-7H-pyrrolo[3,4-d]pyrimidin-4-amine;methane?
The InChIKey is HDUHUSLMXBPVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O2.C21H17IN8O.C16H14ClN3O.C6H7BO3.C6H5IN4.3CH4/c1-15-6-3-4-9-19(15)35-20(32-25-21(27(35)37)16(2)10-11-29-25)13-34-26-22(24(28)30-14-31-26)23(33-34)17-7-5-8-18(36)12-17;1-11-5-3-4-6-13(11)30-14(27-19-15(21(30)31)12(2)7-8-24-19)9-29-20-16(17(22)28-29)18(23)25-10-26-20;1-10-5-3-4-6-12(10)20-13(9-17)19-15-14(16(20)21)11(2)7-8-18-15;8-6-3-1-2-5(4-6)7(9)10;7-5-4-3(1-9-5)10-2-11-6(4)8;;;/h3-12,14,36H,13H2,1-2H3,(H2,28,30,31);3-8,10H,9H2,1-2H3,(H2,23,25,26);3-8H,9H2,1-2H3;1-4,8-10H;2H,1H2,(H2,8,10,11);3*1H4.
What are the key properties of 2-[[4-amino-3-(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;2-(chloromethyl)-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;(3-hydroxyphenyl)boronic acid;5-iodo-7H-pyrrolo[3,4-d]pyrimidin-4-amine;methane?
2-[[4-amino-3-(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;2-(chloromethyl)-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;(3-hydroxyphenyl)boronic acid;5-iodo-7H-pyrrolo[3,4-d]pyrimidin-4-amine;methane has a molecular weight of 1760.71 g/mol, XLogP of 11.18, 10 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-3-(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;2-(chloromethyl)-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;(3-hydroxyphenyl)boronic acid;5-iodo-7H-pyrrolo[3,4-d]pyrimidin-4-amine;methane is sourced from PubChem (CID 158449390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).