6-amino-9-[4-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid

C114H117BClN25O15 — CID 159692468

IUPAC6-amino-9-[4-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1.CN(C(=O)OC(C)(C)C)c1ccc(N2C(=O)Cc3c(N)ncnc32)cc1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1.CNc1ccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1.Cc1ccc(B(O)O)cc1
InChIInChI=1S/C30H29N7O3.C29H28N6O4.C24H20N6O2.C18H21N5O3.C7H9BO2.C6H10ClNO/c1-34(2)19-7-10-26(38)35(3)21-11-13-23(14-12-21)37-29-27(28(31)32-20-33-29)36(30(37)39)22-15-17-25(18-16-22)40-24-8-5-4-6-9-24;1-29(2,3)39-28(37)33(4)19-10-12-21(13-11-19)35-26-24(25(30)31-18-32-26)34(27(35)36)20-14-16-23(17-15-20)38-22-8-6-5-7-9-22;1-26-16-7-9-18(10-8-16)30-23-21(22(25)27-15-28-23)29(24(30)31)17-11-13-20(14-12-17)32-19-5-3-2-4-6-19;1-18(2,3)26-17(25)22(4)11-5-7-12(8-6-11)23-14(24)9-13-15(19)20-10-21-16(13)23;1-6-2-4-7(5-3-6)8(9)10;1-8(2)5-3-4-6(7)9/h4-18,20H,19H2,1-3H3,(H2,31,32,33);5-18H,1-4H3,(H2,30,31,32);2-15,26H,1H3,(H2,25,27,28);5-8,10H,9H2,1-4H3,(H2,19,20,21);2-5,9-10H,1H3;3-4H,5H2,1-2H3/b10-7+;;;;;4-3+
InChIKeyMWOXNDSTUXHYLI-UQPWNUPLSA-N
MW2123.61 g/mol
LogP16.53
Rot. Bonds24

About 6-amino-9-[4-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid

6-amino-9-[4-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid (PubChem CID 159692468) has the molecular formula C114H117BClN25O15 and a molecular weight of 2123.61 g/mol. Its IUPAC name is 6-amino-9-[4-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid.

Molecular Properties

Compound Name6-amino-9-[4-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid
PubChem CID159692468
Molecular FormulaC114H117BClN25O15
Molecular Weight2123.61 g/mol
Exact Mass2121.89
IUPAC Name6-amino-9-[4-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1.CN(C(=O)OC(C)(C)C)c1ccc(N2C(=O)Cc3c(N)ncnc32)cc1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1.CNc1ccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1.Cc1ccc(B(O)O)cc1
InChIInChI=1S/C30H29N7O3.C29H28N6O4.C24H20N6O2.C18H21N5O3.C7H9BO2.C6H10ClNO/c1-34(2)19-7-10-26(38)35(3)21-11-13-23(14-12-21)37-29-27(28(31)32-20-33-29)36(30(37)39)22-15-17-25(18-16-22)40-24-8-5-4-6-9-24;1-29(2,3)39-28(37)33(4)19-10-12-21(13-11-19)35-26-24(25(30)31-18-32-26)34(27(35)36)20-14-16-23(17-15-20)38-22-8-6-5-7-9-22;1-26-16-7-9-18(10-8-16)30-23-21(22(25)27-15-28-23)29(24(30)31)17-11-13-20(14-12-17)32-19-5-3-2-4-6-19;1-18(2,3)26-17(25)22(4)11-5-7-12(8-6-11)23-14(24)9-13-15(19)20-10-21-16(13)23;1-6-2-4-7(5-3-6)8(9)10;1-8(2)5-3-4-6(7)9/h4-18,20H,19H2,1-3H3,(H2,31,32,33);5-18H,1-4H3,(H2,30,31,32);2-15,26H,1H3,(H2,25,27,28);5-8,10H,9H2,1-4H3,(H2,19,20,21);2-5,9-10H,1H3;3-4H,5H2,1-2H3/b10-7+;;;;;4-3+
InChIKeyMWOXNDSTUXHYLI-UQPWNUPLSA-N
XLogP16.53
TPSA491.42 Ų
H-Bond Donors7
H-Bond Acceptors36
Rotatable Bonds24
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002123.61
LogP ≤ 516.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 6-amino-9-[4-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[4-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid?
The IUPAC name of 6-amino-9-[4-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid (CID 159692468) is 6-amino-9-[4-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid.
What is the SMILES notation for 6-amino-9-[4-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid?
The canonical SMILES for 6-amino-9-[4-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid is CN(C(=O)OC(C)(C)C)c1ccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1.CN(C(=O)OC(C)(C)C)c1ccc(N2C(=O)Cc3c(N)ncnc32)cc1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1.CNc1ccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1.Cc1ccc(B(O)O)cc1.
What is the InChIKey of 6-amino-9-[4-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid?
The InChIKey is MWOXNDSTUXHYLI-UQPWNUPLSA-N. The full InChI is InChI=1S/C30H29N7O3.C29H28N6O4.C24H20N6O2.C18H21N5O3.C7H9BO2.C6H10ClNO/c1-34(2)19-7-10-26(38)35(3)21-11-13-23(14-12-21)37-29-27(28(31)32-20-33-29)36(30(37)39)22-15-17-25(18-16-22)40-24-8-5-4-6-9-24;1-29(2,3)39-28(37)33(4)19-10-12-21(13-11-19)35-26-24(25(30)31-18-32-26)34(27(35)36)20-14-16-23(17-15-20)38-22-8-6-5-7-9-22;1-26-16-7-9-18(10-8-16)30-23-21(22(25)27-15-28-23)29(24(30)31)17-11-13-20(14-12-17)32-19-5-3-2-4-6-19;1-18(2,3)26-17(25)22(4)11-5-7-12(8-6-11)23-14(24)9-13-15(19)20-10-21-16(13)23;1-6-2-4-7(5-3-6)8(9)10;1-8(2)5-3-4-6(7)9/h4-18,20H,19H2,1-3H3,(H2,31,32,33);5-18H,1-4H3,(H2,30,31,32);2-15,26H,1H3,(H2,25,27,28);5-8,10H,9H2,1-4H3,(H2,19,20,21);2-5,9-10H,1H3;3-4H,5H2,1-2H3/b10-7+;;;;;4-3+.
What are the key properties of 6-amino-9-[4-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid?
6-amino-9-[4-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid has a molecular weight of 2123.61 g/mol, XLogP of 16.53, 24 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[4-(methylamino)phenyl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methylcarbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid is sourced from PubChem (CID 159692468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).