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

C22H40N8O — CID 175271306

IUPAC6-amino-2-(butylamino)-9-[4-(4-butylpiperazin-1-yl)butyl]-7,8-dihydropurine-8-carbaldehyde
SMILESCCCCNc1nc(N)c2c(n1)N(CCCCN1CCN(CCCC)CC1)C(C=O)N2
InChIInChI=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)
InChIKeyWNUMJGKPNKIISB-UHFFFAOYSA-N
MW432.62 g/mol
LogP2.23
Rot. Bonds13

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 Name6-amino-2-(butylamino)-9-[4-(4-butylpiperazin-1-yl)butyl]-7,8-dihydropurine-8-carbaldehyde
PubChem CID175271306
Molecular FormulaC22H40N8O
Molecular Weight432.62 g/mol
Exact Mass432.33
IUPAC Name6-amino-2-(butylamino)-9-[4-(4-butylpiperazin-1-yl)butyl]-7,8-dihydropurine-8-carbaldehyde
SMILESCCCCNc1nc(N)c2c(n1)N(CCCCN1CCN(CCCC)CC1)C(C=O)N2
InChIInChI=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)
InChIKeyWNUMJGKPNKIISB-UHFFFAOYSA-N
XLogP2.23
TPSA102.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.62
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).