6-amino-9-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropyl-N-methylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;sulfane

C126H126N26O13S — CID 158202911

About 6-amino-9-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropyl-N-methylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;sulfane

6-amino-9-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropyl-N-methylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;sulfane (PubChem CID 158202911) has the molecular formula C126H126N26O13S and a molecular weight of 2244.63 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;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropyl-N-methylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;sulfane.

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;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropyl-N-methylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;sulfane
• PubChem CID: 158202911
• Molecular Formula: C126H126N26O13S
• Molecular Weight: 2244.63 g/mol
• Exact Mass: 2242.97
• IUPAC Name: 6-amino-9-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropyl-N-methylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;sulfane
• SMILES: CN(C(=O)/C=C/CCC1CC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C(=O)/C=C/CN(C)[C@H]1CCOC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCC1.Nc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2-c1cccc(NC(=O)/C=C/CCC2CC2)c1.S
• InChI: InChI=1S/C33H33N7O4.C32H30N6O3.C31H28N6O3.C30H33N7O3.H2S/c1-37(26-17-19-43-21-26)18-7-12-29(41)38(2)24-8-6-9-25(20-24)40-32-30(31(34)35-22-36-32)39(33(40)42)23-13-15-28(16-14-23)44-27-10-4-3-5-11-27;1-36(28(39)13-6-5-8-22-14-15-22)24-9-7-10-25(20-24)38-31-29(30(33)34-21-35-31)37(32(38)40)23-16-18-27(19-17-23)41-26-11-3-2-4-12-26;32-29-28-30(34-20-33-29)37(24-9-6-8-22(19-24)35-27(38)12-5-4-7-21-13-14-21)31(39)36(28)23-15-17-26(18-16-23)40-25-10-2-1-3-11-25;1-34(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;/h3-16,20,22,26H,17-19,21H2,1-2H3,(H2,34,35,36);2-4,6-7,9-13,16-22H,5,8,14-15H2,1H3,(H2,33,34,35);1-3,5-6,8-12,15-21H,4,7,13-14H2,(H,35,38)(H2,32,33,34);2-4,6,9-15,20-21,23H,5,7-8,16-19H2,1H3,(H2,31,32,33);1H2/b12-7+;13-6+;12-5+;11-6+;/t26-;;;23-;/m0..1./s1
• InChIKey: GBDOOVOITUSBAM-REZHPBQASA-N
• XLogP: 19.35
• TPSA: 457.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 35
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2244.63
LogP ≤ 5	19.35
H-Bond Donors ≤ 5	5
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;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropyl-N-methylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;sulfane?

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;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropyl-N-methylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;sulfane (CID 158202911) is 6-amino-9-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropyl-N-methylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;sulfane.

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;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropyl-N-methylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;sulfane?

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;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropyl-N-methylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;sulfane is CN(C(=O)/C=C/CCC1CC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C(=O)/C=C/CN(C)[C@H]1CCOC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCC1.Nc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2-c1cccc(NC(=O)/C=C/CCC2CC2)c1.S.

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;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropyl-N-methylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;sulfane?

The InChIKey is GBDOOVOITUSBAM-REZHPBQASA-N. The full InChI is InChI=1S/C33H33N7O4.C32H30N6O3.C31H28N6O3.C30H33N7O3.H2S/c1-37(26-17-19-43-21-26)18-7-12-29(41)38(2)24-8-6-9-25(20-24)40-32-30(31(34)35-22-36-32)39(33(40)42)23-13-15-28(16-14-23)44-27-10-4-3-5-11-27;1-36(28(39)13-6-5-8-22-14-15-22)24-9-7-10-25(20-24)38-31-29(30(33)34-21-35-31)37(32(38)40)23-16-18-27(19-17-23)41-26-11-3-2-4-12-26;32-29-28-30(34-20-33-29)37(24-9-6-8-22(19-24)35-27(38)12-5-4-7-21-13-14-21)31(39)36(28)23-15-17-26(18-16-23)40-25-10-2-1-3-11-25;1-34(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;/h3-16,20,22,26H,17-19,21H2,1-2H3,(H2,34,35,36);2-4,6-7,9-13,16-22H,5,8,14-15H2,1H3,(H2,33,34,35);1-3,5-6,8-12,15-21H,4,7,13-14H2,(H,35,38)(H2,32,33,34);2-4,6,9-15,20-21,23H,5,7-8,16-19H2,1H3,(H2,31,32,33);1H2/b12-7+;13-6+;12-5+;11-6+;/t26-;;;23-;/m0..1./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;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropyl-N-methylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;sulfane?

6-amino-9-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropyl-N-methylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;sulfane has a molecular weight of 2244.63 g/mol, XLogP of 19.35, 35 rotatable bonds, 5 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;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropyl-N-methylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-5-cyclopropylpent-2-enamide;(E)-N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide;sulfane is sourced from PubChem (CID 158202911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).