2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;4-methylaniline

C33H47N9O3 — CID 162737219

About 2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;4-methylaniline

2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;4-methylaniline (PubChem CID 162737219) has the molecular formula C33H47N9O3 and a molecular weight of 617.80 g/mol. Its IUPAC name is 2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;4-methylaniline.

Molecular Properties

• Compound Name: 2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;4-methylaniline
• PubChem CID: 162737219
• Molecular Formula: C33H47N9O3
• Molecular Weight: 617.80 g/mol
• Exact Mass: 617.38
• IUPAC Name: 2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;4-methylaniline
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(CCNC(=O)CN)CC4)cc3)c2n1.Cc1ccc(N)cc1
• InChI: InChI=1S/C26H38N8O3.C7H9N/c1-2-3-14-37-25-31-23(28)22-24(32-25)34(26(36)30-22)17-20-6-4-19(5-7-20)16-33-12-9-18(10-13-33)8-11-29-21(35)15-27;1-6-2-4-7(8)5-3-6/h4-7,18H,2-3,8-17,27H2,1H3,(H,29,35)(H,30,36)(H2,28,31,32);2-5H,8H2,1H3
• InChIKey: ARSBADMVNJGUSE-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 183.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.80
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;4-methylaniline?

The IUPAC name of 2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;4-methylaniline (CID 162737219) is 2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;4-methylaniline.

What is the SMILES notation for 2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;4-methylaniline?

The canonical SMILES for 2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;4-methylaniline is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(CCNC(=O)CN)CC4)cc3)c2n1.Cc1ccc(N)cc1.

What is the InChIKey of 2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;4-methylaniline?

The InChIKey is ARSBADMVNJGUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N8O3.C7H9N/c1-2-3-14-37-25-31-23(28)22-24(32-25)34(26(36)30-22)17-20-6-4-19(5-7-20)16-33-12-9-18(10-13-33)8-11-29-21(35)15-27;1-6-2-4-7(8)5-3-6/h4-7,18H,2-3,8-17,27H2,1H3,(H,29,35)(H,30,36)(H2,28,31,32);2-5H,8H2,1H3.

What are the key properties of 2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;4-methylaniline?

2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;4-methylaniline has a molecular weight of 617.80 g/mol, XLogP of 3.18, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]acetamide;4-methylaniline is sourced from PubChem (CID 162737219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).