6-amino-2-(butylamino)-9-[4-(4-butylpiperazin-1-yl)butyl]-7,8-dihydropurine-8-carbaldehyde

C22H40N8O — CID 175271306

About 6-amino-2-(butylamino)-9-[4-(4-butylpiperazin-1-yl)butyl]-7,8-dihydropurine-8-carbaldehyde

6-amino-2-(butylamino)-9-[4-(4-butylpiperazin-1-yl)butyl]-7,8-dihydropurine-8-carbaldehyde (PubChem CID 175271306) has the molecular formula C22H40N8O and a molecular weight of 432.62 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[4-(4-butylpiperazin-1-yl)butyl]-7,8-dihydropurine-8-carbaldehyde.

Molecular Properties

• Compound Name: 6-amino-2-(butylamino)-9-[4-(4-butylpiperazin-1-yl)butyl]-7,8-dihydropurine-8-carbaldehyde
• PubChem CID: 175271306
• Molecular Formula: C22H40N8O
• Molecular Weight: 432.62 g/mol
• Exact Mass: 432.33
• IUPAC Name: 6-amino-2-(butylamino)-9-[4-(4-butylpiperazin-1-yl)butyl]-7,8-dihydropurine-8-carbaldehyde
• SMILES: CCCCNc1nc(N)c2c(n1)N(CCCCN1CCN(CCCC)CC1)C(C=O)N2
• InChI: InChI=1S/C22H40N8O/c1-3-5-9-24-22-26-20(23)19-21(27-22)30(18(17-31)25-19)12-8-7-11-29-15-13-28(14-16-29)10-6-4-2/h17-18,25H,3-16H2,1-2H3,(H3,23,24,26,27)
• InChIKey: WNUMJGKPNKIISB-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 102.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.62
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(butylamino)-9-[4-(4-butylpiperazin-1-yl)butyl]-7,8-dihydropurine-8-carbaldehyde?

The IUPAC name of 6-amino-2-(butylamino)-9-[4-(4-butylpiperazin-1-yl)butyl]-7,8-dihydropurine-8-carbaldehyde (CID 175271306) is 6-amino-2-(butylamino)-9-[4-(4-butylpiperazin-1-yl)butyl]-7,8-dihydropurine-8-carbaldehyde.

What is the SMILES notation for 6-amino-2-(butylamino)-9-[4-(4-butylpiperazin-1-yl)butyl]-7,8-dihydropurine-8-carbaldehyde?

The canonical SMILES for 6-amino-2-(butylamino)-9-[4-(4-butylpiperazin-1-yl)butyl]-7,8-dihydropurine-8-carbaldehyde is CCCCNc1nc(N)c2c(n1)N(CCCCN1CCN(CCCC)CC1)C(C=O)N2.

What is the InChIKey of 6-amino-2-(butylamino)-9-[4-(4-butylpiperazin-1-yl)butyl]-7,8-dihydropurine-8-carbaldehyde?

The InChIKey is WNUMJGKPNKIISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N8O/c1-3-5-9-24-22-26-20(23)19-21(27-22)30(18(17-31)25-19)12-8-7-11-29-15-13-28(14-16-29)10-6-4-2/h17-18,25H,3-16H2,1-2H3,(H3,23,24,26,27).

What are the key properties of 6-amino-2-(butylamino)-9-[4-(4-butylpiperazin-1-yl)butyl]-7,8-dihydropurine-8-carbaldehyde?

6-amino-2-(butylamino)-9-[4-(4-butylpiperazin-1-yl)butyl]-7,8-dihydropurine-8-carbaldehyde has a molecular weight of 432.62 g/mol, XLogP of 2.23, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-(butylamino)-9-[4-(4-butylpiperazin-1-yl)butyl]-7,8-dihydropurine-8-carbaldehyde is sourced from PubChem (CID 175271306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).