2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine

C28H34N6O2 — CID 58234481

IUPAC2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine
SMILESCCCCOc1nc(N)c2nc(OC)n(Cc3ccc(-c4ccccc4CN4CCCC4)cc3)c2n1
InChIInChI=1S/C28H34N6O2/c1-3-4-17-36-27-31-25(29)24-26(32-27)34(28(30-24)35-2)18-20-11-13-21(14-12-20)23-10-6-5-9-22(23)19-33-15-7-8-16-33/h5-6,9-14H,3-4,7-8,15-19H2,1-2H3,(H2,29,31,32)
InChIKeyBXAJZPQPLTZWRA-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.91
Rot. Bonds10

About 2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine

2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine (PubChem CID 58234481) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine
PubChem CID58234481
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine
SMILESCCCCOc1nc(N)c2nc(OC)n(Cc3ccc(-c4ccccc4CN4CCCC4)cc3)c2n1
InChIInChI=1S/C28H34N6O2/c1-3-4-17-36-27-31-25(29)24-26(32-27)34(28(30-24)35-2)18-20-11-13-21(14-12-20)23-10-6-5-9-22(23)19-33-15-7-8-16-33/h5-6,9-14H,3-4,7-8,15-19H2,1-2H3,(H2,29,31,32)
InChIKeyBXAJZPQPLTZWRA-UHFFFAOYSA-N
XLogP4.91
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.91
H-Bond Donors ≤ 51
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 2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine?
The IUPAC name of 2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine (CID 58234481) is 2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine is CCCCOc1nc(N)c2nc(OC)n(Cc3ccc(-c4ccccc4CN4CCCC4)cc3)c2n1.
What is the InChIKey of 2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine?
The InChIKey is BXAJZPQPLTZWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-3-4-17-36-27-31-25(29)24-26(32-27)34(28(30-24)35-2)18-20-11-13-21(14-12-20)23-10-6-5-9-22(23)19-33-15-7-8-16-33/h5-6,9-14H,3-4,7-8,15-19H2,1-2H3,(H2,29,31,32).
What are the key properties of 2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine?
2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine has a molecular weight of 486.62 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine is sourced from PubChem (CID 58234481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).