methyl 2-[4-[[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]-propylamino]methyl]phenyl]acetate

C33H51N9O5 — CID 24960239

About methyl 2-[4-[[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]-propylamino]methyl]phenyl]acetate

methyl 2-[4-[[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]-propylamino]methyl]phenyl]acetate (PubChem CID 24960239) has the molecular formula C33H51N9O5 and a molecular weight of 653.83 g/mol. Its IUPAC name is methyl 2-[4-[[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]-propylamino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]-propylamino]methyl]phenyl]acetate
• PubChem CID: 24960239
• Molecular Formula: C33H51N9O5
• Molecular Weight: 653.83 g/mol
• Exact Mass: 653.40
• IUPAC Name: methyl 2-[4-[[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]-propylamino]methyl]phenyl]acetate
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(C3CN(CC(=O)N(CCC)Cc4ccc(CC(=O)OC)cc4)CCN3CCCN(C)C)c2n1
• InChI: InChI=1S/C33H51N9O5/c1-6-8-19-47-32-36-30(34)29-31(37-32)42(33(45)35-29)26-22-39(17-18-40(26)16-9-15-38(3)4)23-27(43)41(14-7-2)21-25-12-10-24(11-13-25)20-28(44)46-5/h10-13,26H,6-9,14-23H2,1-5H3,(H,35,45)(H2,34,36,37)
• InChIKey: IZWWRRFJRYPCEZ-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 155.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.83
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]-propylamino]methyl]phenyl]acetate?

The IUPAC name of methyl 2-[4-[[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]-propylamino]methyl]phenyl]acetate (CID 24960239) is methyl 2-[4-[[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]-propylamino]methyl]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]-propylamino]methyl]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]-propylamino]methyl]phenyl]acetate is CCCCOc1nc(N)c2[nH]c(=O)n(C3CN(CC(=O)N(CCC)Cc4ccc(CC(=O)OC)cc4)CCN3CCCN(C)C)c2n1.

What is the InChIKey of methyl 2-[4-[[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]-propylamino]methyl]phenyl]acetate?

The InChIKey is IZWWRRFJRYPCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N9O5/c1-6-8-19-47-32-36-30(34)29-31(37-32)42(33(45)35-29)26-22-39(17-18-40(26)16-9-15-38(3)4)23-27(43)41(14-7-2)21-25-12-10-24(11-13-25)20-28(44)46-5/h10-13,26H,6-9,14-23H2,1-5H3,(H,35,45)(H2,34,36,37).

What are the key properties of methyl 2-[4-[[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]-propylamino]methyl]phenyl]acetate?

methyl 2-[4-[[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]-propylamino]methyl]phenyl]acetate has a molecular weight of 653.83 g/mol, XLogP of 2.10, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[[2-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-4-[3-(dimethylamino)propyl]piperazin-1-yl]acetyl]-propylamino]methyl]phenyl]acetate is sourced from PubChem (CID 24960239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).