4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxobutanoic acid;4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-3-methyl-4-oxobutanoic acid;4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid;1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione

C130H190N32O15 — CID 157153251

About 4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxobutanoic acid;4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-3-methyl-4-oxobutanoic acid;4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid;1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione

4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxobutanoic acid;4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-3-methyl-4-oxobutanoic acid;4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid;1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 157153251) has the molecular formula C130H190N32O15 and a molecular weight of 2441.16 g/mol. Its IUPAC name is 4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxobutanoic acid;4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-3-methyl-4-oxobutanoic acid;4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid;1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxobutanoic acid;4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-3-methyl-4-oxobutanoic acid;4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid;1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione
• PubChem CID: 157153251
• Molecular Formula: C130H190N32O15
• Molecular Weight: 2441.16 g/mol
• Exact Mass: 2439.51
• IUPAC Name: 4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxobutanoic acid;4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-3-methyl-4-oxobutanoic acid;4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid;1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCN5C(=O)CC(C)C5=O)CC4)cc3C)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCNC(=O)CC(C)C(=O)O)CC4)cc3C)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCNC(=O)C(C)CC(=O)O)CC4)cc3C)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCNC(=O)CC(C)C(=O)O)CC4)cc3C)c12
• InChI: InChI=1S/C34H50N8O5.C34H48N8O4.2C31H46N8O3/c1-4-5-6-11-37-32-31-28(38-34(35)39-32)9-13-42(31)23-27-8-7-26(20-24(27)2)22-40-14-16-41(17-15-40)30(44)10-18-47-19-12-36-29(43)21-25(3)33(45)46;1-4-5-6-11-36-32-31-28(37-34(35)38-32)9-12-41(31)23-27-8-7-26(20-24(27)2)22-39-13-15-40(16-14-39)29(43)10-18-46-19-17-42-30(44)21-25(3)33(42)45;1-4-5-6-10-34-29-28-26(35-31(32)36-29)9-12-39(28)21-25-8-7-24(18-22(25)2)20-38-16-14-37(15-17-38)13-11-33-27(40)19-23(3)30(41)42;1-4-5-6-10-33-29-28-26(35-31(32)36-29)9-12-39(28)21-25-8-7-24(18-22(25)2)20-38-16-14-37(15-17-38)13-11-34-30(42)23(3)19-27(40)41/h7-9,13,20,25H,4-6,10-12,14-19,21-23H2,1-3H3,(H,36,43)(H,45,46)(H3,35,37,38,39);7-9,12,20,25H,4-6,10-11,13-19,21-23H2,1-3H3,(H3,35,36,37,38);7-9,12,18,23H,4-6,10-11,13-17,19-21H2,1-3H3,(H,33,40)(H,41,42)(H3,32,34,35,36);7-9,12,18,23H,4-6,10-11,13-17,19-21H2,1-3H3,(H,34,42)(H,40,41)(H3,32,33,35,36)
• InChIKey: ALMUSZUNJRIMFW-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 590.14 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 38
• Rotatable Bonds: 63
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2441.16
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxobutanoic acid;4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-3-methyl-4-oxobutanoic acid;4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid;1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione?

The IUPAC name of 4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxobutanoic acid;4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-3-methyl-4-oxobutanoic acid;4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid;1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione (CID 157153251) is 4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxobutanoic acid;4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-3-methyl-4-oxobutanoic acid;4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid;1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione.

What is the SMILES notation for 4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxobutanoic acid;4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-3-methyl-4-oxobutanoic acid;4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid;1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione?

The canonical SMILES for 4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxobutanoic acid;4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-3-methyl-4-oxobutanoic acid;4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid;1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCN5C(=O)CC(C)C5=O)CC4)cc3C)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCNC(=O)CC(C)C(=O)O)CC4)cc3C)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCNC(=O)C(C)CC(=O)O)CC4)cc3C)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCNC(=O)CC(C)C(=O)O)CC4)cc3C)c12.

What is the InChIKey of 4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxobutanoic acid;4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-3-methyl-4-oxobutanoic acid;4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid;1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione?

The InChIKey is ALMUSZUNJRIMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N8O5.C34H48N8O4.2C31H46N8O3/c1-4-5-6-11-37-32-31-28(38-34(35)39-32)9-13-42(31)23-27-8-7-26(20-24(27)2)22-40-14-16-41(17-15-40)30(44)10-18-47-19-12-36-29(43)21-25(3)33(45)46;1-4-5-6-11-36-32-31-28(37-34(35)38-32)9-12-41(31)23-27-8-7-26(20-24(27)2)22-39-13-15-40(16-14-39)29(43)10-18-46-19-17-42-30(44)21-25(3)33(42)45;1-4-5-6-10-34-29-28-26(35-31(32)36-29)9-12-39(28)21-25-8-7-24(18-22(25)2)20-38-16-14-37(15-17-38)13-11-33-27(40)19-23(3)30(41)42;1-4-5-6-10-33-29-28-26(35-31(32)36-29)9-12-39(28)21-25-8-7-24(18-22(25)2)20-38-16-14-37(15-17-38)13-11-34-30(42)23(3)19-27(40)41/h7-9,13,20,25H,4-6,10-12,14-19,21-23H2,1-3H3,(H,36,43)(H,45,46)(H3,35,37,38,39);7-9,12,20,25H,4-6,10-11,13-19,21-23H2,1-3H3,(H3,35,36,37,38);7-9,12,18,23H,4-6,10-11,13-17,19-21H2,1-3H3,(H,33,40)(H,41,42)(H3,32,34,35,36);7-9,12,18,23H,4-6,10-11,13-17,19-21H2,1-3H3,(H,34,42)(H,40,41)(H3,32,33,35,36).

What are the key properties of 4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxobutanoic acid;4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-3-methyl-4-oxobutanoic acid;4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid;1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione?

4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxobutanoic acid;4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-3-methyl-4-oxobutanoic acid;4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid;1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 2441.16 g/mol, XLogP of 13.30, 63 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-2-methyl-4-oxobutanoic acid;4-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethylamino]-3-methyl-4-oxobutanoic acid;4-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]-2-methyl-4-oxobutanoic acid;1-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 157153251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).