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

C31H46N8O3 — CID 129092742

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]-2-methyl-4-oxobutanoic acid (PubChem CID 129092742) has the molecular formula C31H46N8O3 and a molecular weight of 578.76 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.

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
• PubChem CID: 129092742
• Molecular Formula: C31H46N8O3
• Molecular Weight: 578.76 g/mol
• Exact Mass: 578.37
• 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
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCNC(=O)CC(C)C(=O)O)CC4)cc3C)c12
• InChI: InChI=1S/C31H46N8O3/c1-4-5-6-10-34-29-28-26(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/h7-9,12,18,23H,4-6,10-11,13-17,19-21H2,1-3H3,(H,33,40)(H,41,42)(H3,32,34,35,36)
• InChIKey: HCXHULKLOZMHGE-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 141.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.76
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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?

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 (CID 129092742) 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.

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?

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 is 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?

The InChIKey is HCXHULKLOZMHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N8O3/c1-4-5-6-10-34-29-28-26(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/h7-9,12,18,23H,4-6,10-11,13-17,19-21H2,1-3H3,(H,33,40)(H,41,42)(H3,32,34,35,36).

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]-2-methyl-4-oxobutanoic acid has a molecular weight of 578.76 g/mol, XLogP of 3.32, 15 rotatable bonds, 4 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 129092742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).