6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-methyl-4-phenoxyphenyl)purin-8-one;tert-butyl N-[3-[6-amino-7-(2-methyl-4-phenoxyphenyl)-8-oxopurin-9-yl]-5-methoxyphenyl]carbamate;tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)-5-methoxyphenyl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(2-methyl-4-phenoxyphenyl)boronic acid

C93H98BN19O17 — CID 159483674

IUPAC6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-methyl-4-phenoxyphenyl)purin-8-one;tert-butyl N-[3-[6-amino-7-(2-methyl-4-phenoxyphenyl)-8-oxopurin-9-yl]-5-methoxyphenyl]carbamate;tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)-5-methoxyphenyl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(2-methyl-4-phenoxyphenyl)boronic acid
SMILESCN(C/C=C/C(=O)O)C1CC1.COc1cc(N)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3C)c3c(N)ncnc32)c1.COc1cc(NC(=O)OC(C)(C)C)cc(-n2c(=O)[nH]c3c(N)ncnc32)c1.COc1cc(NC(=O)OC(C)(C)C)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3C)c3c(N)ncnc32)c1.Cc1cc(Oc2ccccc2)ccc1B(O)O
InChIInChI=1S/C30H30N6O5.C25H22N6O3.C17H20N6O4.C13H13BO3.C8H13NO2/c1-18-13-22(40-21-9-7-6-8-10-21)11-12-24(18)36-25-26(31)32-17-33-27(25)35(29(36)38)20-14-19(15-23(16-20)39-5)34-28(37)41-30(2,3)4;1-15-10-19(34-18-6-4-3-5-7-18)8-9-21(15)31-22-23(27)28-14-29-24(22)30(25(31)32)17-11-16(26)12-20(13-17)33-2;1-17(2,3)27-16(25)21-9-5-10(7-11(6-9)26-4)23-14-12(22-15(23)24)13(18)19-8-20-14;1-10-9-12(7-8-13(10)14(15)16)17-11-5-3-2-4-6-11;1-9(7-4-5-7)6-2-3-8(10)11/h6-17H,1-5H3,(H,34,37)(H2,31,32,33);3-14H,26H2,1-2H3,(H2,27,28,29);5-8H,1-4H3,(H,21,25)(H,22,24)(H2,18,19,20);2-9,15-16H,1H3;2-3,7H,4-6H2,1H3,(H,10,11)/b;;;;3-2+
InChIKeyLXHWNUFTUUFHJZ-HSKGZMRHSA-N
MW1764.73 g/mol
LogP13.69
Rot. Bonds21

About 6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-methyl-4-phenoxyphenyl)purin-8-one;tert-butyl N-[3-[6-amino-7-(2-methyl-4-phenoxyphenyl)-8-oxopurin-9-yl]-5-methoxyphenyl]carbamate;tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)-5-methoxyphenyl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(2-methyl-4-phenoxyphenyl)boronic acid

6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-methyl-4-phenoxyphenyl)purin-8-one;tert-butyl N-[3-[6-amino-7-(2-methyl-4-phenoxyphenyl)-8-oxopurin-9-yl]-5-methoxyphenyl]carbamate;tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)-5-methoxyphenyl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(2-methyl-4-phenoxyphenyl)boronic acid (PubChem CID 159483674) has the molecular formula C93H98BN19O17 and a molecular weight of 1764.73 g/mol. Its IUPAC name is 6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-methyl-4-phenoxyphenyl)purin-8-one;tert-butyl N-[3-[6-amino-7-(2-methyl-4-phenoxyphenyl)-8-oxopurin-9-yl]-5-methoxyphenyl]carbamate;tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)-5-methoxyphenyl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(2-methyl-4-phenoxyphenyl)boronic acid.

Molecular Properties

Compound Name6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-methyl-4-phenoxyphenyl)purin-8-one;tert-butyl N-[3-[6-amino-7-(2-methyl-4-phenoxyphenyl)-8-oxopurin-9-yl]-5-methoxyphenyl]carbamate;tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)-5-methoxyphenyl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(2-methyl-4-phenoxyphenyl)boronic acid
PubChem CID159483674
Molecular FormulaC93H98BN19O17
Molecular Weight1764.73 g/mol
Exact Mass1763.75
IUPAC Name6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-methyl-4-phenoxyphenyl)purin-8-one;tert-butyl N-[3-[6-amino-7-(2-methyl-4-phenoxyphenyl)-8-oxopurin-9-yl]-5-methoxyphenyl]carbamate;tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)-5-methoxyphenyl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(2-methyl-4-phenoxyphenyl)boronic acid
SMILESCN(C/C=C/C(=O)O)C1CC1.COc1cc(N)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3C)c3c(N)ncnc32)c1.COc1cc(NC(=O)OC(C)(C)C)cc(-n2c(=O)[nH]c3c(N)ncnc32)c1.COc1cc(NC(=O)OC(C)(C)C)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3C)c3c(N)ncnc32)c1.Cc1cc(Oc2ccccc2)ccc1B(O)O
InChIInChI=1S/C30H30N6O5.C25H22N6O3.C17H20N6O4.C13H13BO3.C8H13NO2/c1-18-13-22(40-21-9-7-6-8-10-21)11-12-24(18)36-25-26(31)32-17-33-27(25)35(29(36)38)20-14-19(15-23(16-20)39-5)34-28(37)41-30(2,3)4;1-15-10-19(34-18-6-4-3-5-7-18)8-9-21(15)31-22-23(27)28-14-29-24(22)30(25(31)32)17-11-16(26)12-20(13-17)33-2;1-17(2,3)27-16(25)21-9-5-10(7-11(6-9)26-4)23-14-12(22-15(23)24)13(18)19-8-20-14;1-10-9-12(7-8-13(10)14(15)16)17-11-5-3-2-4-6-11;1-9(7-4-5-7)6-2-3-8(10)11/h6-17H,1-5H3,(H,34,37)(H2,31,32,33);3-14H,26H2,1-2H3,(H2,27,28,29);5-8H,1-4H3,(H,21,25)(H,22,24)(H2,18,19,20);2-9,15-16H,1H3;2-3,7H,4-6H2,1H3,(H,10,11)/b;;;;3-2+
InChIKeyLXHWNUFTUUFHJZ-HSKGZMRHSA-N
XLogP13.69
TPSA486.11 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds21
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001764.73
LogP ≤ 513.69
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-methyl-4-phenoxyphenyl)purin-8-one;tert-butyl N-[3-[6-amino-7-(2-methyl-4-phenoxyphenyl)-8-oxopurin-9-yl]-5-methoxyphenyl]carbamate;tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)-5-methoxyphenyl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(2-methyl-4-phenoxyphenyl)boronic acid with MolForge

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Related Compounds

[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]carbamic acid
CID 152642129
tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)phenyl]carbamate
CID 86691212
(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylhex-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenylmethoxyphenyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;hydrochloride
CID 161032256
6-amino-9-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 123635135
CID 161126816
CID 161126816
(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-4-methoxyphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-4-methylphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-5-methylphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[5-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-2-methylphenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 158306542
N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 78145004
(E)-N-[3-[6-amino-7-[4-[(3-fluorophenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-7-[4-[(3-methylphenyl)methoxy]phenyl]-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-3-pyridin-2-ylprop-2-enamide
CID 159360960
CID 158173442
CID 158173442
N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 154061146
6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;6-amino-9-[1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;methane
CID 157352858
6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-phenylphenyl)purin-8-one
CID 174809007

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-methyl-4-phenoxyphenyl)purin-8-one;tert-butyl N-[3-[6-amino-7-(2-methyl-4-phenoxyphenyl)-8-oxopurin-9-yl]-5-methoxyphenyl]carbamate;tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)-5-methoxyphenyl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(2-methyl-4-phenoxyphenyl)boronic acid?
The IUPAC name of 6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-methyl-4-phenoxyphenyl)purin-8-one;tert-butyl N-[3-[6-amino-7-(2-methyl-4-phenoxyphenyl)-8-oxopurin-9-yl]-5-methoxyphenyl]carbamate;tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)-5-methoxyphenyl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(2-methyl-4-phenoxyphenyl)boronic acid (CID 159483674) is 6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-methyl-4-phenoxyphenyl)purin-8-one;tert-butyl N-[3-[6-amino-7-(2-methyl-4-phenoxyphenyl)-8-oxopurin-9-yl]-5-methoxyphenyl]carbamate;tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)-5-methoxyphenyl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(2-methyl-4-phenoxyphenyl)boronic acid.
What is the SMILES notation for 6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-methyl-4-phenoxyphenyl)purin-8-one;tert-butyl N-[3-[6-amino-7-(2-methyl-4-phenoxyphenyl)-8-oxopurin-9-yl]-5-methoxyphenyl]carbamate;tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)-5-methoxyphenyl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(2-methyl-4-phenoxyphenyl)boronic acid?
The canonical SMILES for 6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-methyl-4-phenoxyphenyl)purin-8-one;tert-butyl N-[3-[6-amino-7-(2-methyl-4-phenoxyphenyl)-8-oxopurin-9-yl]-5-methoxyphenyl]carbamate;tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)-5-methoxyphenyl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(2-methyl-4-phenoxyphenyl)boronic acid is CN(C/C=C/C(=O)O)C1CC1.COc1cc(N)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3C)c3c(N)ncnc32)c1.COc1cc(NC(=O)OC(C)(C)C)cc(-n2c(=O)[nH]c3c(N)ncnc32)c1.COc1cc(NC(=O)OC(C)(C)C)cc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3C)c3c(N)ncnc32)c1.Cc1cc(Oc2ccccc2)ccc1B(O)O.
What is the InChIKey of 6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-methyl-4-phenoxyphenyl)purin-8-one;tert-butyl N-[3-[6-amino-7-(2-methyl-4-phenoxyphenyl)-8-oxopurin-9-yl]-5-methoxyphenyl]carbamate;tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)-5-methoxyphenyl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(2-methyl-4-phenoxyphenyl)boronic acid?
The InChIKey is LXHWNUFTUUFHJZ-HSKGZMRHSA-N. The full InChI is InChI=1S/C30H30N6O5.C25H22N6O3.C17H20N6O4.C13H13BO3.C8H13NO2/c1-18-13-22(40-21-9-7-6-8-10-21)11-12-24(18)36-25-26(31)32-17-33-27(25)35(29(36)38)20-14-19(15-23(16-20)39-5)34-28(37)41-30(2,3)4;1-15-10-19(34-18-6-4-3-5-7-18)8-9-21(15)31-22-23(27)28-14-29-24(22)30(25(31)32)17-11-16(26)12-20(13-17)33-2;1-17(2,3)27-16(25)21-9-5-10(7-11(6-9)26-4)23-14-12(22-15(23)24)13(18)19-8-20-14;1-10-9-12(7-8-13(10)14(15)16)17-11-5-3-2-4-6-11;1-9(7-4-5-7)6-2-3-8(10)11/h6-17H,1-5H3,(H,34,37)(H2,31,32,33);3-14H,26H2,1-2H3,(H2,27,28,29);5-8H,1-4H3,(H,21,25)(H,22,24)(H2,18,19,20);2-9,15-16H,1H3;2-3,7H,4-6H2,1H3,(H,10,11)/b;;;;3-2+.
What are the key properties of 6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-methyl-4-phenoxyphenyl)purin-8-one;tert-butyl N-[3-[6-amino-7-(2-methyl-4-phenoxyphenyl)-8-oxopurin-9-yl]-5-methoxyphenyl]carbamate;tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)-5-methoxyphenyl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(2-methyl-4-phenoxyphenyl)boronic acid?
6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-methyl-4-phenoxyphenyl)purin-8-one;tert-butyl N-[3-[6-amino-7-(2-methyl-4-phenoxyphenyl)-8-oxopurin-9-yl]-5-methoxyphenyl]carbamate;tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)-5-methoxyphenyl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(2-methyl-4-phenoxyphenyl)boronic acid has a molecular weight of 1764.73 g/mol, XLogP of 13.69, 21 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-(3-amino-5-methoxyphenyl)-7-(2-methyl-4-phenoxyphenyl)purin-8-one;tert-butyl N-[3-[6-amino-7-(2-methyl-4-phenoxyphenyl)-8-oxopurin-9-yl]-5-methoxyphenyl]carbamate;tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)-5-methoxyphenyl]carbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;(2-methyl-4-phenoxyphenyl)boronic acid is sourced from PubChem (CID 159483674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).