4-[6-amino-9-[3-[4-methoxybut-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide

C130H121N35O14 — CID 159743415

About 4-[6-amino-9-[3-[4-methoxybut-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide

4-[6-amino-9-[3-[4-methoxybut-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 159743415) has the molecular formula C130H121N35O14 and a molecular weight of 2397.63 g/mol. Its IUPAC name is 4-[6-amino-9-[3-[4-methoxybut-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[6-amino-9-[3-[4-methoxybut-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide
• PubChem CID: 159743415
• Molecular Formula: C130H121N35O14
• Molecular Weight: 2397.63 g/mol
• Exact Mass: 2395.98
• IUPAC Name: 4-[6-amino-9-[3-[4-methoxybut-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide
• SMILES: COCC#CC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)c1.Cc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN5CCCC5)c4)c4ncnc(N)c43)cc2)c1.Cc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN5CCCCC5)c4)c4ncnc(N)c43)cc2)c1.Cc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN5CCOCC5)c4)c4ncnc(N)c43)cc2)c1
• InChI: InChI=1S/C34H33N9O3.C33H31N9O4.C33H31N9O3.C30H26N8O4/c1-23-15-16-36-28(20-23)39-33(45)24-11-13-25(14-12-24)42-30-31(35)37-22-38-32(30)43(34(42)46)27-9-6-8-26(21-27)40(2)29(44)10-7-19-41-17-4-3-5-18-41;1-22-12-13-35-27(19-22)38-32(44)23-8-10-24(11-9-23)41-29-30(34)36-21-37-31(29)42(33(41)45)26-6-3-5-25(20-26)39(2)28(43)7-4-14-40-15-17-46-18-16-40;1-22-14-15-35-27(19-22)38-32(44)23-10-12-24(13-11-23)41-29-30(34)36-21-37-31(29)42(33(41)45)26-8-5-7-25(20-26)39(2)28(43)9-6-18-40-16-3-4-17-40;1-19-13-14-32-24(16-19)35-29(40)20-9-11-21(12-10-20)37-26-27(31)33-18-34-28(26)38(30(37)41)23-7-4-6-22(17-23)36(2)25(39)8-5-15-42-3/h6,8-9,11-16,20-22H,3-5,17-19H2,1-2H3,(H2,35,37,38)(H,36,39,45);3,5-6,8-13,19-21H,14-18H2,1-2H3,(H2,34,36,37)(H,35,38,44);5,7-8,10-15,19-21H,3-4,16-18H2,1-2H3,(H2,34,36,37)(H,35,38,44);4,6-7,9-14,16-18H,15H2,1-3H3,(H2,31,33,34)(H,32,35,40)
• InChIKey: NCTBMYZJTBODGG-UHFFFAOYSA-N
• XLogP: 11.86
• TPSA: 592.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 24
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2397.63
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

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-[4-methoxybut-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The IUPAC name of 4-[6-amino-9-[3-[4-methoxybut-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide (CID 159743415) is 4-[6-amino-9-[3-[4-methoxybut-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[6-amino-9-[3-[4-methoxybut-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[6-amino-9-[3-[4-methoxybut-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide is COCC#CC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)c1.Cc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN5CCCC5)c4)c4ncnc(N)c43)cc2)c1.Cc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN5CCCCC5)c4)c4ncnc(N)c43)cc2)c1.Cc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)C#CCN5CCOCC5)c4)c4ncnc(N)c43)cc2)c1.

What is the InChIKey of 4-[6-amino-9-[3-[4-methoxybut-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The InChIKey is NCTBMYZJTBODGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N9O3.C33H31N9O4.C33H31N9O3.C30H26N8O4/c1-23-15-16-36-28(20-23)39-33(45)24-11-13-25(14-12-24)42-30-31(35)37-22-38-32(30)43(34(42)46)27-9-6-8-26(21-27)40(2)29(44)10-7-19-41-17-4-3-5-18-41;1-22-12-13-35-27(19-22)38-32(44)23-8-10-24(11-9-23)41-29-30(34)36-21-37-31(29)42(33(41)45)26-6-3-5-25(20-26)39(2)28(43)7-4-14-40-15-17-46-18-16-40;1-22-14-15-35-27(19-22)38-32(44)23-10-12-24(13-11-23)41-29-30(34)36-21-37-31(29)42(33(41)45)26-8-5-7-25(20-26)39(2)28(43)9-6-18-40-16-3-4-17-40;1-19-13-14-32-24(16-19)35-29(40)20-9-11-21(12-10-20)37-26-27(31)33-18-34-28(26)38(30(37)41)23-7-4-6-22(17-23)36(2)25(39)8-5-15-42-3/h6,8-9,11-16,20-22H,3-5,17-19H2,1-2H3,(H2,35,37,38)(H,36,39,45);3,5-6,8-13,19-21H,14-18H2,1-2H3,(H2,34,36,37)(H,35,38,44);5,7-8,10-15,19-21H,3-4,16-18H2,1-2H3,(H2,34,36,37)(H,35,38,44);4,6-7,9-14,16-18H,15H2,1-3H3,(H2,31,33,34)(H,32,35,40).

What are the key properties of 4-[6-amino-9-[3-[4-methoxybut-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide?

4-[6-amino-9-[3-[4-methoxybut-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 2397.63 g/mol, XLogP of 11.86, 24 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-amino-9-[3-[4-methoxybut-2-ynoyl(methyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-morpholin-4-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-piperidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[6-amino-9-[3-[methyl(4-pyrrolidin-1-ylbut-2-ynoyl)amino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 159743415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).