2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine

C21H28N6O — CID 58445265

IUPAC2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
SMILESCCCCOc1nc(N)c2ncn(Cc3cccc(CN4CCCC4)c3)c2n1
InChIInChI=1S/C21H28N6O/c1-2-3-11-28-21-24-19(22)18-20(25-21)27(15-23-18)14-17-8-6-7-16(12-17)13-26-9-4-5-10-26/h6-8,12,15H,2-5,9-11,13-14H2,1H3,(H2,22,24,25)
InChIKeyNXPUDMVZJCSZSS-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.23
Rot. Bonds8

About 2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine

2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine (PubChem CID 58445265) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
PubChem CID58445265
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
SMILESCCCCOc1nc(N)c2ncn(Cc3cccc(CN4CCCC4)c3)c2n1
InChIInChI=1S/C21H28N6O/c1-2-3-11-28-21-24-19(22)18-20(25-21)27(15-23-18)14-17-8-6-7-16(12-17)13-26-9-4-5-10-26/h6-8,12,15H,2-5,9-11,13-14H2,1H3,(H2,22,24,25)
InChIKeyNXPUDMVZJCSZSS-UHFFFAOYSA-N
XLogP3.23
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine (CID 58445265) is 2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine is CCCCOc1nc(N)c2ncn(Cc3cccc(CN4CCCC4)c3)c2n1.
What is the InChIKey of 2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine?
The InChIKey is NXPUDMVZJCSZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-2-3-11-28-21-24-19(22)18-20(25-21)27(15-23-18)14-17-8-6-7-16(12-17)13-26-9-4-5-10-26/h6-8,12,15H,2-5,9-11,13-14H2,1H3,(H2,22,24,25).
What are the key properties of 2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine?
2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine has a molecular weight of 380.50 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 58445265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).