4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C86H76N26O9S3 — CID 157266121

About 4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 157266121) has the molecular formula C86H76N26O9S3 and a molecular weight of 1713.93 g/mol. Its IUPAC name is 4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• PubChem CID: 157266121
• Molecular Formula: C86H76N26O9S3
• Molecular Weight: 1713.93 g/mol
• Exact Mass: 1712.55
• IUPAC Name: 4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• SMILES: CC#CC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4ncc(C)s4)cc3)c3c(N)ncnc32)c1.Cc1cnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN(C)C)c4)c4ncnc(N)c43)cc2)s1.Cc1cnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(NC(=O)C#CCN(C)C5CC5)c4)c4ncnc(N)c43)cc2)s1
• InChI: InChI=1S/C30H27N9O3S.C29H27N9O3S.C27H22N8O3S/c1-18-16-32-29(43-18)36-28(41)19-8-10-22(11-9-19)38-25-26(31)33-17-34-27(25)39(30(38)42)23-6-3-5-20(15-23)35-24(40)7-4-14-37(2)21-12-13-21;1-18-16-31-28(42-18)34-27(40)19-10-12-20(13-11-19)37-24-25(30)32-17-33-26(24)38(29(37)41)22-8-5-7-21(15-22)36(4)23(39)9-6-14-35(2)3;1-4-6-21(36)33(3)19-7-5-8-20(13-19)35-24-22(23(28)30-15-31-24)34(27(35)38)18-11-9-17(10-12-18)25(37)32-26-29-14-16(2)39-26/h3,5-6,8-11,15-17,21H,12-14H2,1-2H3,(H,35,40)(H2,31,33,34)(H,32,36,41);5,7-8,10-13,15-17H,14H2,1-4H3,(H2,30,32,33)(H,31,34,40);5,7-15H,1-3H3,(H2,28,30,31)(H,29,32,37)
• InChIKey: AYABKEOEULMSNR-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 438.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1713.93
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 157266121) is 4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is CC#CC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4ncc(C)s4)cc3)c3c(N)ncnc32)c1.Cc1cnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN(C)C)c4)c4ncnc(N)c43)cc2)s1.Cc1cnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(NC(=O)C#CCN(C)C5CC5)c4)c4ncnc(N)c43)cc2)s1.

What is the InChIKey of 4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The InChIKey is AYABKEOEULMSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N9O3S.C29H27N9O3S.C27H22N8O3S/c1-18-16-32-29(43-18)36-28(41)19-8-10-22(11-9-19)38-25-26(31)33-17-34-27(25)39(30(38)42)23-6-3-5-20(15-23)35-24(40)7-4-14-37(2)21-12-13-21;1-18-16-31-28(42-18)34-27(40)19-10-12-20(13-11-19)37-24-25(30)32-17-33-26(24)38(29(37)41)22-8-5-7-21(15-22)36(4)23(39)9-6-14-35(2)3;1-4-6-21(36)33(3)19-7-5-8-20(13-19)35-24-22(23(28)30-15-31-24)34(27(35)38)18-11-9-17(10-12-18)25(37)32-26-29-14-16(2)39-26/h3,5-6,8-11,15-17,21H,12-14H2,1-2H3,(H,35,40)(H2,31,33,34)(H,32,36,41);5,7-8,10-13,15-17H,14H2,1-4H3,(H2,30,32,33)(H,31,34,40);5,7-15H,1-3H3,(H2,28,30,31)(H,29,32,37).

What are the key properties of 4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 1713.93 g/mol, XLogP of 9.06, 18 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 157266121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).