(E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-7-(4-phenoxyphenyl)purin-8-one

C93H81F3N20O9 — CID 159041848

About (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-7-(4-phenoxyphenyl)purin-8-one

(E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-7-(4-phenoxyphenyl)purin-8-one (PubChem CID 159041848) has the molecular formula C93H81F3N20O9 and a molecular weight of 1679.80 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-7-(4-phenoxyphenyl)purin-8-one.

Molecular Properties

• Compound Name: (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-7-(4-phenoxyphenyl)purin-8-one
• PubChem CID: 159041848
• Molecular Formula: C93H81F3N20O9
• Molecular Weight: 1679.80 g/mol
• Exact Mass: 1678.64
• IUPAC Name: (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-7-(4-phenoxyphenyl)purin-8-one
• SMILES: CC1=CC=CC(c2cccc(-n3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)c2)C1=O.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)c4ccccc4)cc3)c3c(N)ncnc32)c1
• InChI: InChI=1S/C32H29F3N8O3.C31H29N7O3.C30H23N5O3/c1-40(2)16-6-11-26(44)41(3)24-9-5-10-25(18-24)43-29-27(28(36)37-19-38-29)42(31(43)46)23-14-12-20(13-15-23)30(45)39-22-8-4-7-21(17-22)32(33,34)35;1-35(2)18-8-13-26(39)36(3)24-11-7-12-25(19-24)38-30-27(29(32)33-20-34-30)37(31(38)41)23-16-14-22(15-17-23)28(40)21-9-5-4-6-10-21;1-19-7-5-12-25(27(19)36)20-8-6-9-22(17-20)35-29-26(28(31)32-18-33-29)34(30(35)37)21-13-15-24(16-14-21)38-23-10-3-2-4-11-23/h4-15,17-19H,16H2,1-3H3,(H,39,45)(H2,36,37,38);4-17,19-20H,18H2,1-3H3,(H2,32,33,34);2-18,25H,1H3,(H2,31,32,33)/b11-6+;13-8+
• InChIKey: JWDSBPOSNQUEIK-XLVJPYIDSA-N
• XLogP: 13.09
• TPSA: 355.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1679.80
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-7-(4-phenoxyphenyl)purin-8-one?

The IUPAC name of (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-7-(4-phenoxyphenyl)purin-8-one (CID 159041848) is (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-7-(4-phenoxyphenyl)purin-8-one.

What is the SMILES notation for (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-7-(4-phenoxyphenyl)purin-8-one?

The canonical SMILES for (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-7-(4-phenoxyphenyl)purin-8-one is CC1=CC=CC(c2cccc(-n3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)c2)C1=O.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)c4ccccc4)cc3)c3c(N)ncnc32)c1.

What is the InChIKey of (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-7-(4-phenoxyphenyl)purin-8-one?

The InChIKey is JWDSBPOSNQUEIK-XLVJPYIDSA-N. The full InChI is InChI=1S/C32H29F3N8O3.C31H29N7O3.C30H23N5O3/c1-40(2)16-6-11-26(44)41(3)24-9-5-10-25(18-24)43-29-27(28(36)37-19-38-29)42(31(43)46)23-14-12-20(13-15-23)30(45)39-22-8-4-7-21(17-22)32(33,34)35;1-35(2)18-8-13-26(39)36(3)24-11-7-12-25(19-24)38-30-27(29(32)33-20-34-30)37(31(38)41)23-16-14-22(15-17-23)28(40)21-9-5-4-6-10-21;1-19-7-5-12-25(27(19)36)20-8-6-9-22(17-20)35-29-26(28(31)32-18-33-29)34(30(35)37)21-13-15-24(16-14-21)38-23-10-3-2-4-11-23/h4-15,17-19H,16H2,1-3H3,(H,39,45)(H2,36,37,38);4-17,19-20H,18H2,1-3H3,(H2,32,33,34);2-18,25H,1H3,(H2,31,32,33)/b11-6+;13-8+;.

What are the key properties of (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-7-(4-phenoxyphenyl)purin-8-one?

(E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-7-(4-phenoxyphenyl)purin-8-one has a molecular weight of 1679.80 g/mol, XLogP of 13.09, 21 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[6-amino-7-(4-benzoylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-[3-(trifluoromethyl)phenyl]benzamide;6-amino-9-[3-(5-methyl-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-7-(4-phenoxyphenyl)purin-8-one is sourced from PubChem (CID 159041848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).