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

C92H76F6N26O9 — CID 157129430

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

4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 157129430) has the molecular formula C92H76F6N26O9 and a molecular weight of 1803.78 g/mol. Its IUPAC name is 4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 157129430
• Molecular Formula: C92H76F6N26O9
• Molecular Weight: 1803.78 g/mol
• Exact Mass: 1802.62
• IUPAC Name: 4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CC#CC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)c1.CN(C)CC#CC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1.CN(CC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1)C1CC1
• InChI: InChI=1S/C32H26F3N9O3.C31H26F3N9O3.C29H24N8O3/c1-42(22-11-12-22)15-3-6-26(45)40-21-4-2-5-24(17-21)44-29-27(28(36)38-18-39-29)43(31(44)47)23-9-7-19(8-10-23)30(46)41-25-16-20(13-14-37-25)32(33,34)35;1-40(2)15-5-8-25(44)41(3)22-6-4-7-23(17-22)43-28-26(27(35)37-18-38-28)42(30(43)46)21-11-9-19(10-12-21)29(45)39-24-16-20(13-14-36-24)31(32,33)34;1-4-6-24(38)35(3)21-7-5-8-22(16-21)37-27-25(26(30)32-17-33-27)36(29(37)40)20-11-9-19(10-12-20)28(39)34-23-15-18(2)13-14-31-23/h2,4-5,7-10,13-14,16-18,22H,11-12,15H2,1H3,(H,40,45)(H2,36,38,39)(H,37,41,46);4,6-7,9-14,16-18H,15H2,1-3H3,(H2,35,37,38)(H,36,39,45);5,7-17H,1-3H3,(H2,30,32,33)(H,31,34,39)
• InChIKey: AIWRUYANJRHGEJ-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 438.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1803.78
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

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-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 157129430) is 4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

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

The canonical SMILES for 4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)c1.CN(C)CC#CC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1.CN(CC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1)C1CC1.

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

The InChIKey is AIWRUYANJRHGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3N9O3.C31H26F3N9O3.C29H24N8O3/c1-42(22-11-12-22)15-3-6-26(45)40-21-4-2-5-24(17-21)44-29-27(28(36)38-18-39-29)43(31(44)47)23-9-7-19(8-10-23)30(46)41-25-16-20(13-14-37-25)32(33,34)35;1-40(2)15-5-8-25(44)41(3)22-6-4-7-23(17-22)43-28-26(27(35)37-18-38-28)42(30(43)46)21-11-9-19(10-12-21)29(45)39-24-16-20(13-14-36-24)31(32,33)34;1-4-6-24(38)35(3)21-7-5-8-22(16-21)37-27-25(26(30)32-17-33-27)36(29(37)40)20-11-9-19(10-12-20)28(39)34-23-15-18(2)13-14-31-23/h2,4-5,7-10,13-14,16-18,22H,11-12,15H2,1H3,(H,40,45)(H2,36,38,39)(H,37,41,46);4,6-7,9-14,16-18H,15H2,1-3H3,(H2,35,37,38)(H,36,39,45);5,7-17H,1-3H3,(H2,30,32,33)(H,31,34,39).

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

4-[6-amino-9-[3-[but-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 1803.78 g/mol, XLogP of 10.30, 18 rotatable bonds, 7 hydrogen bond donors, and 29 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-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 157129430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).