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;2,2,2-trifluoroacetaldehyde

C116H118BClF3N25O16 — CID 159796053

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;2,2,2-trifluoroacetaldehyde

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;2,2,2-trifluoroacetaldehyde (PubChem CID 159796053) has the molecular formula C116H118BClF3N25O16 and a molecular weight of 2221.64 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;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 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;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159796053
• Molecular Formula: C116H118BClF3N25O16
• Molecular Weight: 2221.64 g/mol
• Exact Mass: 2219.89
• IUPAC Name: 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;2,2,2-trifluoroacetaldehyde
• SMILES: 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.O=CC(F)(F)F
• InChI: InChI=1S/C30H29N7O3.C29H28N6O4.C24H20N6O2.C18H21N5O3.C7H9BO2.C6H10ClNO.C2HF3O/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;3-2(4,5)1-6/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;1H/b10-7+;;;;;4-3+
• InChIKey: NJENXXWXIMNHSF-OIOMECCESA-N
• XLogP: 17.27
• TPSA: 508.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2221.64
LogP ≤ 5	17.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

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;2,2,2-trifluoroacetaldehyde?

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;2,2,2-trifluoroacetaldehyde (CID 159796053) 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;2,2,2-trifluoroacetaldehyde.

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;2,2,2-trifluoroacetaldehyde?

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;2,2,2-trifluoroacetaldehyde 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.O=CC(F)(F)F.

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;2,2,2-trifluoroacetaldehyde?

The InChIKey is NJENXXWXIMNHSF-OIOMECCESA-N. The full InChI is InChI=1S/C30H29N7O3.C29H28N6O4.C24H20N6O2.C18H21N5O3.C7H9BO2.C6H10ClNO.C2HF3O/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;3-2(4,5)1-6/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;1H/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;2,2,2-trifluoroacetaldehyde?

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;2,2,2-trifluoroacetaldehyde has a molecular weight of 2221.64 g/mol, XLogP of 17.27, 24 rotatable bonds, 7 hydrogen bond donors, and 37 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;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159796053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).