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-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide

C108H115N27O12 — CID 157284367

About 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-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide

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-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide (PubChem CID 157284367) has the molecular formula C108H115N27O12 and a molecular weight of 1983.28 g/mol. Its IUPAC name is 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-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: 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-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide
• PubChem CID: 157284367
• Molecular Formula: C108H115N27O12
• Molecular Weight: 1983.28 g/mol
• Exact Mass: 1981.92
• IUPAC Name: 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-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide
• SMILES: C=CC(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(C)c(OC)c3)c3c(N)ncnc32)cc1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCC1.COc1cc(-n2c(=O)n(-c3ccc(N(C)C(=O)/C=C/CN(C)C)cc3)c3ncnc(N)c32)ccc1C
• InChI: InChI=1S/C30H33N7O3.C29H31N7O3.C26H29N7O3.C23H22N6O3/c1-34(21-7-5-8-21)17-6-11-26(38)35-18-16-23(19-35)37-29-27(28(31)32-20-33-29)36(30(37)39)22-12-14-25(15-13-22)40-24-9-3-2-4-10-24;1-33(20-9-10-20)16-5-8-25(37)34-17-15-22(18-34)36-28-26(27(30)31-19-32-28)35(29(36)38)21-11-13-24(14-12-21)39-23-6-3-2-4-7-23;1-17-8-9-20(15-21(17)36-5)32-23-24(27)28-16-29-25(23)33(26(32)35)19-12-10-18(11-13-19)31(4)22(34)7-6-14-30(2)3;1-5-19(30)27(3)15-8-10-16(11-9-15)29-22-20(21(24)25-13-26-22)28(23(29)31)17-7-6-14(2)18(12-17)32-4/h2-4,6,9-15,20-21,23H,5,7-8,16-19H2,1H3,(H2,31,32,33);2-8,11-14,19-20,22H,9-10,15-18H2,1H3,(H2,30,31,32);6-13,15-16H,14H2,1-5H3,(H2,27,28,29);5-13H,1H2,2-4H3,(H2,24,25,26)/b11-6+;8-5+;7-6+;/t23-;22-;;/m11../s1
• InChIKey: BAAWEIAUFFJGBN-SPANVHSZSA-N
• XLogP: 12.32
• TPSA: 442.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1983.28
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide?

The IUPAC name of 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-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide (CID 157284367) is 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-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide.

What is the SMILES notation for 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-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide?

The canonical SMILES for 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-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1ccc(-n2c(=O)n(-c3ccc(C)c(OC)c3)c3c(N)ncnc32)cc1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCC1.COc1cc(-n2c(=O)n(-c3ccc(N(C)C(=O)/C=C/CN(C)C)cc3)c3ncnc(N)c32)ccc1C.

What is the InChIKey of 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-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide?

The InChIKey is BAAWEIAUFFJGBN-SPANVHSZSA-N. The full InChI is InChI=1S/C30H33N7O3.C29H31N7O3.C26H29N7O3.C23H22N6O3/c1-34(21-7-5-8-21)17-6-11-26(38)35-18-16-23(19-35)37-29-27(28(31)32-20-33-29)36(30(37)39)22-12-14-25(15-13-22)40-24-9-3-2-4-10-24;1-33(20-9-10-20)16-5-8-25(37)34-17-15-22(18-34)36-28-26(27(30)31-19-32-28)35(29(36)38)21-11-13-24(14-12-21)39-23-6-3-2-4-7-23;1-17-8-9-20(15-21(17)36-5)32-23-24(27)28-16-29-25(23)33(26(32)35)19-12-10-18(11-13-19)31(4)22(34)7-6-14-30(2)3;1-5-19(30)27(3)15-8-10-16(11-9-15)29-22-20(21(24)25-13-26-22)28(23(29)31)17-7-6-14(2)18(12-17)32-4/h2-4,6,9-15,20-21,23H,5,7-8,16-19H2,1H3,(H2,31,32,33);2-8,11-14,19-20,22H,9-10,15-18H2,1H3,(H2,30,31,32);6-13,15-16H,14H2,1-5H3,(H2,27,28,29);5-13H,1H2,2-4H3,(H2,24,25,26)/b11-6+;8-5+;7-6+;/t23-;22-;;/m11../s1.

What are the key properties of 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-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide?

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-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide has a molecular weight of 1983.28 g/mol, XLogP of 12.32, 28 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[4-[6-amino-7-(3-methoxy-4-methylphenyl)-8-oxopurin-9-yl]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 157284367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).