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

C110H109BClN25O15 — CID 157490710

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

6-amino-9-(3-aminophenyl)-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]carbamate;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]carbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid (PubChem CID 157490710) has the molecular formula C110H109BClN25O15 and a molecular weight of 2067.51 g/mol. Its IUPAC name is 6-amino-9-(3-aminophenyl)-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]carbamate;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]carbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid.

Molecular Properties

• Compound Name: 6-amino-9-(3-aminophenyl)-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]carbamate;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]carbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid
• PubChem CID: 157490710
• Molecular Formula: C110H109BClN25O15
• Molecular Weight: 2067.51 g/mol
• Exact Mass: 2065.83
• IUPAC Name: 6-amino-9-(3-aminophenyl)-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]carbamate;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]carbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid
• SMILES: CC(C)(C)OC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CC(C)(C)OC(=O)Nc1cccc(N2C(=O)Cc3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1ccc(B(O)O)cc1.Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1
• InChI: InChI=1S/C29H27N7O3.C28H26N6O4.C23H18N6O2.C17H19N5O3.C7H9BO2.C6H10ClNO/c1-34(2)17-7-12-25(37)33-20-8-6-9-22(18-20)36-28-26(27(30)31-19-32-28)35(29(36)38)21-13-15-24(16-14-21)39-23-10-4-3-5-11-23;1-28(2,3)38-26(35)32-18-8-7-9-20(16-18)34-25-23(24(29)30-17-31-25)33(27(34)36)19-12-14-22(15-13-19)37-21-10-5-4-6-11-21;24-15-5-4-6-17(13-15)29-22-20(21(25)26-14-27-22)28(23(29)30)16-9-11-19(12-10-16)31-18-7-2-1-3-8-18;1-17(2,3)25-16(24)21-10-5-4-6-11(7-10)22-13(23)8-12-14(18)19-9-20-15(12)22;1-6-2-4-7(5-3-6)8(9)10;1-8(2)5-3-4-6(7)9/h3-16,18-19H,17H2,1-2H3,(H,33,37)(H2,30,31,32);4-17H,1-3H3,(H,32,35)(H2,29,30,31);1-14H,24H2,(H2,25,26,27);4-7,9H,8H2,1-3H3,(H,21,24)(H2,18,19,20);2-5,9-10H,1H3;3-4H,5H2,1-2H3/b12-7+;;;;;4-3+
• InChIKey: BXFVCHOWSOGWLI-HTWXTSSRSA-N
• XLogP: 15.99
• TPSA: 531.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 23
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2067.51
LogP ≤ 5	15.99
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-(3-aminophenyl)-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]carbamate;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]carbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid?

The IUPAC name of 6-amino-9-(3-aminophenyl)-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]carbamate;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]carbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid (CID 157490710) is 6-amino-9-(3-aminophenyl)-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]carbamate;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]carbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid.

What is the SMILES notation for 6-amino-9-(3-aminophenyl)-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]carbamate;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]carbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid?

The canonical SMILES for 6-amino-9-(3-aminophenyl)-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]carbamate;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]carbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid is CC(C)(C)OC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CC(C)(C)OC(=O)Nc1cccc(N2C(=O)Cc3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1ccc(B(O)O)cc1.Nc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.

What is the InChIKey of 6-amino-9-(3-aminophenyl)-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]carbamate;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]carbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid?

The InChIKey is BXFVCHOWSOGWLI-HTWXTSSRSA-N. The full InChI is InChI=1S/C29H27N7O3.C28H26N6O4.C23H18N6O2.C17H19N5O3.C7H9BO2.C6H10ClNO/c1-34(2)17-7-12-25(37)33-20-8-6-9-22(18-20)36-28-26(27(30)31-19-32-28)35(29(36)38)21-13-15-24(16-14-21)39-23-10-4-3-5-11-23;1-28(2,3)38-26(35)32-18-8-7-9-20(16-18)34-25-23(24(29)30-17-31-25)33(27(34)36)19-12-14-22(15-13-19)37-21-10-5-4-6-11-21;24-15-5-4-6-17(13-15)29-22-20(21(25)26-14-27-22)28(23(29)30)16-9-11-19(12-10-16)31-18-7-2-1-3-8-18;1-17(2,3)25-16(24)21-10-5-4-6-11(7-10)22-13(23)8-12-14(18)19-9-20-15(12)22;1-6-2-4-7(5-3-6)8(9)10;1-8(2)5-3-4-6(7)9/h3-16,18-19H,17H2,1-2H3,(H,33,37)(H2,30,31,32);4-17H,1-3H3,(H,32,35)(H2,29,30,31);1-14H,24H2,(H2,25,26,27);4-7,9H,8H2,1-3H3,(H,21,24)(H2,18,19,20);2-5,9-10H,1H3;3-4H,5H2,1-2H3/b12-7+;;;;;4-3+.

What are the key properties of 6-amino-9-(3-aminophenyl)-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]carbamate;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]carbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid?

6-amino-9-(3-aminophenyl)-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]carbamate;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]carbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid has a molecular weight of 2067.51 g/mol, XLogP of 15.99, 23 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-9-(3-aminophenyl)-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]carbamate;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]carbamate;(E)-4-(dimethylamino)but-2-enoyl chloride;(4-methylphenyl)boronic acid is sourced from PubChem (CID 157490710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).