N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;N-[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]phenyl]benzamide;tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate

C90H94N26O12 — CID 159207363

About N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;N-[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]phenyl]benzamide;tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate

N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;N-[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]phenyl]benzamide;tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate (PubChem CID 159207363) has the molecular formula C90H94N26O12 and a molecular weight of 1731.91 g/mol. Its IUPAC name is N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;N-[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]phenyl]benzamide;tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;N-[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]phenyl]benzamide;tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate
• PubChem CID: 159207363
• Molecular Formula: C90H94N26O12
• Molecular Weight: 1731.91 g/mol
• Exact Mass: 1730.75
• IUPAC Name: N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;N-[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]phenyl]benzamide;tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate
• SMILES: CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(NC(=O)c4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)Cc3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(NC(=O)c4ccccc4)cc3)c3c(N)ncnc32)C1.Nc1ncnc2c1n(-c1ccc(NC(=O)c3ccccc3)cc1)c(=O)n2[C@@H]1CCNC1
• InChI: InChI=1S/C27H29N7O4.C26H23N7O3.C22H21N7O2.C15H21N5O3/c1-27(2,3)38-26(37)32-14-13-20(15-32)34-23-21(22(28)29-16-30-23)33(25(34)36)19-11-9-18(10-12-19)31-24(35)17-7-5-4-6-8-17;1-2-6-21(34)31-14-13-20(15-31)33-24-22(23(27)28-16-29-24)32(26(33)36)19-11-9-18(10-12-19)30-25(35)17-7-4-3-5-8-17;23-19-18-20(26-13-25-19)29(17-10-11-24-12-17)22(31)28(18)16-8-6-15(7-9-16)27-21(30)14-4-2-1-3-5-14;1-15(2,3)23-14(22)19-5-4-9(7-19)20-11(21)6-10-12(16)17-8-18-13(10)20/h4-12,16,20H,13-15H2,1-3H3,(H,31,35)(H2,28,29,30);3-5,7-12,16,20H,13-15H2,1H3,(H,30,35)(H2,27,28,29);1-9,13,17,24H,10-12H2,(H,27,30)(H2,23,25,26);8-9H,4-7H2,1-3H3,(H2,16,17,18)/t2*20-;17-;9-/m1111/s1
• InChIKey: KQAZNVPLGMKWEX-BGPZPXFJSA-N
• XLogP: 8.72
• TPSA: 487.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 13
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1731.91
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;N-[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]phenyl]benzamide;tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate?

The IUPAC name of N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;N-[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]phenyl]benzamide;tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate (CID 159207363) is N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;N-[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]phenyl]benzamide;tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate.

What is the SMILES notation for N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;N-[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]phenyl]benzamide;tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate?

The canonical SMILES for N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;N-[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]phenyl]benzamide;tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate is CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(NC(=O)c4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)Cc3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(NC(=O)c4ccccc4)cc3)c3c(N)ncnc32)C1.Nc1ncnc2c1n(-c1ccc(NC(=O)c3ccccc3)cc1)c(=O)n2[C@@H]1CCNC1.

What is the InChIKey of N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;N-[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]phenyl]benzamide;tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate?

The InChIKey is KQAZNVPLGMKWEX-BGPZPXFJSA-N. The full InChI is InChI=1S/C27H29N7O4.C26H23N7O3.C22H21N7O2.C15H21N5O3/c1-27(2,3)38-26(37)32-14-13-20(15-32)34-23-21(22(28)29-16-30-23)33(25(34)36)19-11-9-18(10-12-19)31-24(35)17-7-5-4-6-8-17;1-2-6-21(34)31-14-13-20(15-31)33-24-22(23(27)28-16-29-24)32(26(33)36)19-11-9-18(10-12-19)30-25(35)17-7-4-3-5-8-17;23-19-18-20(26-13-25-19)29(17-10-11-24-12-17)22(31)28(18)16-8-6-15(7-9-16)27-21(30)14-4-2-1-3-5-14;1-15(2,3)23-14(22)19-5-4-9(7-19)20-11(21)6-10-12(16)17-8-18-13(10)20/h4-12,16,20H,13-15H2,1-3H3,(H,31,35)(H2,28,29,30);3-5,7-12,16,20H,13-15H2,1H3,(H,30,35)(H2,27,28,29);1-9,13,17,24H,10-12H2,(H,27,30)(H2,23,25,26);8-9H,4-7H2,1-3H3,(H2,16,17,18)/t2*20-;17-;9-/m1111/s1.

What are the key properties of N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;N-[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]phenyl]benzamide;tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate?

N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;N-[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]phenyl]benzamide;tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate has a molecular weight of 1731.91 g/mol, XLogP of 8.72, 13 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]benzamide;N-[4-[6-amino-8-oxo-9-[(3R)-pyrrolidin-3-yl]purin-7-yl]phenyl]benzamide;tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 159207363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).