6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline

C39H51N9O2 — CID 165101084

About 6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline

6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline (PubChem CID 165101084) has the molecular formula C39H51N9O2 and a molecular weight of 677.90 g/mol. Its IUPAC name is 6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline.

Molecular Properties

• Compound Name: 6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline
• PubChem CID: 165101084
• Molecular Formula: C39H51N9O2
• Molecular Weight: 677.90 g/mol
• Exact Mass: 677.42
• IUPAC Name: 6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(c5ccc(N)cc5)CC4)cc3)c2n1.Nc1ccc(C2CCNCC2)cc1
• InChI: InChI=1S/C28H35N7O2.C11H16N2/c1-2-3-16-37-27-32-25(30)24-26(33-27)35(28(36)31-24)18-20-6-4-19(5-7-20)17-34-14-12-22(13-15-34)21-8-10-23(29)11-9-21;12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h4-11,22H,2-3,12-18,29H2,1H3,(H,31,36)(H2,30,32,33);1-4,10,13H,5-8,12H2
• InChIKey: YIDXHUQXQGHTIW-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 166.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.90
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline?

The IUPAC name of 6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline (CID 165101084) is 6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline.

What is the SMILES notation for 6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline?

The canonical SMILES for 6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(c5ccc(N)cc5)CC4)cc3)c2n1.Nc1ccc(C2CCNCC2)cc1.

What is the InChIKey of 6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline?

The InChIKey is YIDXHUQXQGHTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2.C11H16N2/c1-2-3-16-37-27-32-25(30)24-26(33-27)35(28(36)31-24)18-20-6-4-19(5-7-20)17-34-14-12-22(13-15-34)21-8-10-23(29)11-9-21;12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h4-11,22H,2-3,12-18,29H2,1H3,(H,31,36)(H2,30,32,33);1-4,10,13H,5-8,12H2.

What are the key properties of 6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline?

6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline has a molecular weight of 677.90 g/mol, XLogP of 5.63, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-9-[[4-[[4-(4-aminophenyl)piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one;4-piperidin-4-ylaniline is sourced from PubChem (CID 165101084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).