6-N-butyl-7-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]purine-2,6-diamine

C23H33N7O — CID 177375879

IUPAC6-N-butyl-7-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]purine-2,6-diamine
SMILESCCCCNc1nc(N)nc2ncn(Cc3ccc(CN4CCCCC4)cc3OC)c12
InChIInChI=1S/C23H33N7O/c1-3-4-10-25-21-20-22(28-23(24)27-21)26-16-30(20)15-18-9-8-17(13-19(18)31-2)14-29-11-6-5-7-12-29/h8-9,13,16H,3-7,10-12,14-15H2,1-2H3,(H3,24,25,27,28)
InChIKeyKOJXABWVUGMSEF-UHFFFAOYSA-N
MW423.57 g/mol
LogP3.66
Rot. Bonds9

About 6-N-butyl-7-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]purine-2,6-diamine

6-N-butyl-7-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 177375879) has the molecular formula C23H33N7O and a molecular weight of 423.57 g/mol. Its IUPAC name is 6-N-butyl-7-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-butyl-7-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]purine-2,6-diamine
PubChem CID177375879
Molecular FormulaC23H33N7O
Molecular Weight423.57 g/mol
Exact Mass423.27
IUPAC Name6-N-butyl-7-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]purine-2,6-diamine
SMILESCCCCNc1nc(N)nc2ncn(Cc3ccc(CN4CCCCC4)cc3OC)c12
InChIInChI=1S/C23H33N7O/c1-3-4-10-25-21-20-22(28-23(24)27-21)26-16-30(20)15-18-9-8-17(13-19(18)31-2)14-29-11-6-5-7-12-29/h8-9,13,16H,3-7,10-12,14-15H2,1-2H3,(H3,24,25,27,28)
InChIKeyKOJXABWVUGMSEF-UHFFFAOYSA-N
XLogP3.66
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-7-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 6-N-butyl-7-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]purine-2,6-diamine (CID 177375879) is 6-N-butyl-7-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 6-N-butyl-7-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 6-N-butyl-7-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]purine-2,6-diamine is CCCCNc1nc(N)nc2ncn(Cc3ccc(CN4CCCCC4)cc3OC)c12.
What is the InChIKey of 6-N-butyl-7-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is KOJXABWVUGMSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O/c1-3-4-10-25-21-20-22(28-23(24)27-21)26-16-30(20)15-18-9-8-17(13-19(18)31-2)14-29-11-6-5-7-12-29/h8-9,13,16H,3-7,10-12,14-15H2,1-2H3,(H3,24,25,27,28).
What are the key properties of 6-N-butyl-7-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]purine-2,6-diamine?
6-N-butyl-7-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 423.57 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-7-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 177375879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).