2-aminooxy-N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]acetamide

C33H51N9O5 — CID 129092846

About 2-aminooxy-N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]acetamide

2-aminooxy-N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]acetamide (PubChem CID 129092846) has the molecular formula C33H51N9O5 and a molecular weight of 653.83 g/mol. Its IUPAC name is 2-aminooxy-N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-aminooxy-N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]acetamide
• PubChem CID: 129092846
• Molecular Formula: C33H51N9O5
• Molecular Weight: 653.83 g/mol
• Exact Mass: 653.40
• IUPAC Name: 2-aminooxy-N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]acetamide
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCNC(=O)CON)CC4)cc3C)c12
• InChI: InChI=1S/C33H51N9O5/c1-3-4-5-10-37-32-31-28(38-33(34)39-32)8-12-42(31)23-27-7-6-26(21-25(27)2)22-40-13-15-41(16-14-40)30(44)9-17-45-19-20-46-18-11-36-29(43)24-47-35/h6-8,12,21H,3-5,9-11,13-20,22-24,35H2,1-2H3,(H,36,43)(H3,34,37,38,39)
• InChIKey: MTKUHBXSZCWMQN-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 175.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.83
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-aminooxy-N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]acetamide?

The IUPAC name of 2-aminooxy-N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]acetamide (CID 129092846) is 2-aminooxy-N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]acetamide.

What is the SMILES notation for 2-aminooxy-N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]acetamide?

The canonical SMILES for 2-aminooxy-N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]acetamide is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCOCCNC(=O)CON)CC4)cc3C)c12.

What is the InChIKey of 2-aminooxy-N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]acetamide?

The InChIKey is MTKUHBXSZCWMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N9O5/c1-3-4-5-10-37-32-31-28(38-33(34)39-32)8-12-42(31)23-27-7-6-26(21-25(27)2)22-40-13-15-41(16-14-40)30(44)9-17-45-19-20-46-18-11-36-29(43)24-47-35/h6-8,12,21H,3-5,9-11,13-20,22-24,35H2,1-2H3,(H,36,43)(H3,34,37,38,39).

What are the key properties of 2-aminooxy-N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]acetamide?

2-aminooxy-N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]acetamide has a molecular weight of 653.83 g/mol, XLogP of 2.05, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminooxy-N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 129092846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).