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

C126H114F3N35O12 — CID 159647691

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

4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)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-propyl-2-pyridinyl)benzamide (PubChem CID 159647691) has the molecular formula C126H114F3N35O12 and a molecular weight of 2367.52 g/mol. Its IUPAC name is 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)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-propyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)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-propyl-2-pyridinyl)benzamide
• PubChem CID: 159647691
• Molecular Formula: C126H114F3N35O12
• Molecular Weight: 2367.52 g/mol
• Exact Mass: 2365.93
• IUPAC Name: 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)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-propyl-2-pyridinyl)benzamide
• SMILES: CC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)c1.CCCc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN(C)C)c4)c4ncnc(N)c43)cc2)c1.CCCc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN(C)C5CC5)c4)c4ncnc(N)c43)cc2)c1.CN(C)CC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1
• InChI: InChI=1S/C35H35N9O3.C33H33N9O3.C30H24F3N9O3.C28H22N8O3/c1-4-7-23-17-18-37-29(20-23)40-34(46)24-11-13-26(14-12-24)43-31-32(36)38-22-39-33(31)44(35(43)47)28-9-5-8-27(21-28)42(3)30(45)10-6-19-41(2)25-15-16-25;1-5-8-22-16-17-35-27(19-22)38-32(44)23-12-14-24(15-13-23)41-29-30(34)36-21-37-31(29)42(33(41)45)26-10-6-9-25(20-26)40(4)28(43)11-7-18-39(2)3;1-40(2)14-4-7-24(43)38-20-5-3-6-22(16-20)42-27-25(26(34)36-17-37-27)41(29(42)45)21-10-8-18(9-11-21)28(44)39-23-15-19(12-13-35-23)30(31,32)33;1-3-5-23(37)33-19-6-4-7-21(15-19)36-26-24(25(29)31-16-32-26)35(28(36)39)20-10-8-18(9-11-20)27(38)34-22-14-17(2)12-13-30-22/h5,8-9,11-14,17-18,20-22,25H,4,7,15-16,19H2,1-3H3,(H2,36,38,39)(H,37,40,46);6,9-10,12-17,19-21H,5,8,18H2,1-4H3,(H2,34,36,37)(H,35,38,44);3,5-6,8-13,15-17H,14H2,1-2H3,(H,38,43)(H2,34,36,37)(H,35,39,44);4,6-16H,1-2H3,(H,33,37)(H2,29,31,32)(H,30,34,38)
• InChIKey: MRDVSGMDCOWJAI-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 591.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 39
• Rotatable Bonds: 28
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2367.52
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	39

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

The IUPAC name of 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)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-propyl-2-pyridinyl)benzamide (CID 159647691) is 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)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-propyl-2-pyridinyl)benzamide.

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

The canonical SMILES for 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)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-propyl-2-pyridinyl)benzamide is CC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)c1.CCCc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN(C)C)c4)c4ncnc(N)c43)cc2)c1.CCCc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN(C)C5CC5)c4)c4ncnc(N)c43)cc2)c1.CN(C)CC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1.

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

The InChIKey is MRDVSGMDCOWJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N9O3.C33H33N9O3.C30H24F3N9O3.C28H22N8O3/c1-4-7-23-17-18-37-29(20-23)40-34(46)24-11-13-26(14-12-24)43-31-32(36)38-22-39-33(31)44(35(43)47)28-9-5-8-27(21-28)42(3)30(45)10-6-19-41(2)25-15-16-25;1-5-8-22-16-17-35-27(19-22)38-32(44)23-12-14-24(15-13-23)41-29-30(34)36-21-37-31(29)42(33(41)45)26-10-6-9-25(20-26)40(4)28(43)11-7-18-39(2)3;1-40(2)14-4-7-24(43)38-20-5-3-6-22(16-20)42-27-25(26(34)36-17-37-27)41(29(42)45)21-10-8-18(9-11-21)28(44)39-23-15-19(12-13-35-23)30(31,32)33;1-3-5-23(37)33-19-6-4-7-21(15-19)36-26-24(25(29)31-16-32-26)35(28(36)39)20-10-8-18(9-11-20)27(38)34-22-14-17(2)12-13-30-22/h5,8-9,11-14,17-18,20-22,25H,4,7,15-16,19H2,1-3H3,(H2,36,38,39)(H,37,40,46);6,9-10,12-17,19-21H,5,8,18H2,1-4H3,(H2,34,36,37)(H,35,38,44);3,5-6,8-13,15-17H,14H2,1-2H3,(H,38,43)(H2,34,36,37)(H,35,39,44);4,6-16H,1-2H3,(H,33,37)(H2,29,31,32)(H,30,34,38).

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

4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)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-propyl-2-pyridinyl)benzamide has a molecular weight of 2367.52 g/mol, XLogP of 13.49, 28 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-amino-9-[3-(but-2-ynoylamino)phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-[cyclopropyl(methyl)amino]but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-propyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[4-(dimethylamino)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-propyl-2-pyridinyl)benzamide is sourced from PubChem (CID 159647691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).