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]-3-methyl-4-oxobutanoic acid

C34H50N8O5 — CID 129092740

About 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]-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]-3-methyl-4-oxobutanoic acid (PubChem CID 129092740) has the molecular formula C34H50N8O5 and a molecular weight of 650.82 g/mol. Its IUPAC name is 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]-3-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 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]-3-methyl-4-oxobutanoic acid
• PubChem CID: 129092740
• Molecular Formula: C34H50N8O5
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.39
• IUPAC Name: 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]-3-methyl-4-oxobutanoic acid
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCNC(=O)C(C)CC(=O)O)CC4)cc3C)c12
• InChI: InChI=1S/C34H50N8O5/c1-4-5-6-11-36-32-31-28(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)29(43)10-18-47-19-12-37-33(46)25(3)21-30(44)45/h7-9,13,20,25H,4-6,10-12,14-19,21-23H2,1-3H3,(H,37,46)(H,44,45)(H3,35,36,38,39)
• InChIKey: MHCCBPFASVCSJT-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 167.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]-3-methyl-4-oxobutanoic acid?

The IUPAC name of 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]-3-methyl-4-oxobutanoic acid (CID 129092740) is 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]-3-methyl-4-oxobutanoic acid.

What is the SMILES notation for 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]-3-methyl-4-oxobutanoic acid?

The canonical SMILES for 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]-3-methyl-4-oxobutanoic acid is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCNC(=O)C(C)CC(=O)O)CC4)cc3C)c12.

What is the InChIKey of 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]-3-methyl-4-oxobutanoic acid?

The InChIKey is MHCCBPFASVCSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N8O5/c1-4-5-6-11-36-32-31-28(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)29(43)10-18-47-19-12-37-33(46)25(3)21-30(44)45/h7-9,13,20,25H,4-6,10-12,14-19,21-23H2,1-3H3,(H,37,46)(H,44,45)(H3,35,36,38,39).

What are the key properties of 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]-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]-3-methyl-4-oxobutanoic acid has a molecular weight of 650.82 g/mol, XLogP of 3.25, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 129092740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).