6-amino-2-(butylamino)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydropurine-8-carbaldehyde

C23H33N7O — CID 174595762

IUPAC6-amino-2-(butylamino)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydropurine-8-carbaldehyde
SMILESCCCCNc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCCC3)cc1)C(C=O)N2
InChIInChI=1S/C23H33N7O/c1-2-3-11-25-23-27-21(24)20-22(28-23)30(19(16-31)26-20)15-18-9-7-17(8-10-18)14-29-12-5-4-6-13-29/h7-10,16,19,26H,2-6,11-15H2,1H3,(H3,24,25,27,28)
InChIKeyADPAITZZLUUZMY-UHFFFAOYSA-N
MW423.57 g/mol
LogP3.21
Rot. Bonds9

About 6-amino-2-(butylamino)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydropurine-8-carbaldehyde

6-amino-2-(butylamino)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydropurine-8-carbaldehyde (PubChem CID 174595762) has the molecular formula C23H33N7O and a molecular weight of 423.57 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydropurine-8-carbaldehyde.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydropurine-8-carbaldehyde
PubChem CID174595762
Molecular FormulaC23H33N7O
Molecular Weight423.57 g/mol
Exact Mass423.27
IUPAC Name6-amino-2-(butylamino)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydropurine-8-carbaldehyde
SMILESCCCCNc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCCC3)cc1)C(C=O)N2
InChIInChI=1S/C23H33N7O/c1-2-3-11-25-23-27-21(24)20-22(28-23)30(19(16-31)26-20)15-18-9-7-17(8-10-18)14-29-12-5-4-6-13-29/h7-10,16,19,26H,2-6,11-15H2,1H3,(H3,24,25,27,28)
InChIKeyADPAITZZLUUZMY-UHFFFAOYSA-N
XLogP3.21
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydropurine-8-carbaldehyde?
The IUPAC name of 6-amino-2-(butylamino)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydropurine-8-carbaldehyde (CID 174595762) is 6-amino-2-(butylamino)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydropurine-8-carbaldehyde.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydropurine-8-carbaldehyde?
The canonical SMILES for 6-amino-2-(butylamino)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydropurine-8-carbaldehyde is CCCCNc1nc(N)c2c(n1)N(Cc1ccc(CN3CCCCC3)cc1)C(C=O)N2.
What is the InChIKey of 6-amino-2-(butylamino)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydropurine-8-carbaldehyde?
The InChIKey is ADPAITZZLUUZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O/c1-2-3-11-25-23-27-21(24)20-22(28-23)30(19(16-31)26-20)15-18-9-7-17(8-10-18)14-29-12-5-4-6-13-29/h7-10,16,19,26H,2-6,11-15H2,1H3,(H3,24,25,27,28).
What are the key properties of 6-amino-2-(butylamino)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydropurine-8-carbaldehyde?
6-amino-2-(butylamino)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydropurine-8-carbaldehyde has a molecular weight of 423.57 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(butylamino)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydropurine-8-carbaldehyde is sourced from PubChem (CID 174595762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).