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;methane

C79H86N20O9 — CID 159723193

About 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;methane

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;methane (PubChem CID 159723193) has the molecular formula C79H86N20O9 and a molecular weight of 1459.69 g/mol. Its IUPAC name is 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;methane.

Molecular Properties

• Compound Name: 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;methane
• PubChem CID: 159723193
• Molecular Formula: C79H86N20O9
• Molecular Weight: 1459.69 g/mol
• Exact Mass: 1458.69
• IUPAC Name: 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;methane
• SMILES: C.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.COc1cc(-n2c(=O)n(-c3ccc(N(C)C(=O)/C=C/CN(C)C)cc3)c3ncnc(N)c32)ccc1C
• InChI: InChI=1S/C29H31N7O3.C26H29N7O3.C23H22N6O3.CH4/c1-33(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;/h2-8,11-14,19-20,22H,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);1H4/b8-5+;7-6+;;/t22-;;;/m1.../s1
• InChIKey: NAHNDMBDPUMQCC-FDDITXAJSA-N
• XLogP: 9.19
• TPSA: 331.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.69
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	3
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 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;methane?

The IUPAC name of 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;methane (CID 159723193) is 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;methane.

What is the SMILES notation for 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;methane?

The canonical SMILES for 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;methane is C.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.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-[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;methane?

The InChIKey is NAHNDMBDPUMQCC-FDDITXAJSA-N. The full InChI is InChI=1S/C29H31N7O3.C26H29N7O3.C23H22N6O3.CH4/c1-33(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;/h2-8,11-14,19-20,22H,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);1H4/b8-5+;7-6+;;/t22-;;;/m1.../s1.

What are the key properties of 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;methane?

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;methane has a molecular weight of 1459.69 g/mol, XLogP of 9.19, 20 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 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;methane is sourced from PubChem (CID 159723193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).