2,8-dimethyl-9-propyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine

C18H30N6 — CID 6605186

IUPAC2,8-dimethyl-9-propyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine
SMILESCCCn1c(C)nc2c(NCCCCN3CCCC3)nc(C)nc21
InChIInChI=1S/C18H30N6/c1-4-10-24-15(3)22-16-17(20-14(2)21-18(16)24)19-9-5-6-11-23-12-7-8-13-23/h4-13H2,1-3H3,(H,19,20,21)
InChIKeyZGDDBIMLOCZKEA-UHFFFAOYSA-N
MW330.48 g/mol
LogP3.14
Rot. Bonds8

About 2,8-dimethyl-9-propyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine

2,8-dimethyl-9-propyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine (PubChem CID 6605186) has the molecular formula C18H30N6 and a molecular weight of 330.48 g/mol. Its IUPAC name is 2,8-dimethyl-9-propyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine.

Molecular Properties

Compound Name2,8-dimethyl-9-propyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine
PubChem CID6605186
Molecular FormulaC18H30N6
Molecular Weight330.48 g/mol
Exact Mass330.25
IUPAC Name2,8-dimethyl-9-propyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine
SMILESCCCn1c(C)nc2c(NCCCCN3CCCC3)nc(C)nc21
InChIInChI=1S/C18H30N6/c1-4-10-24-15(3)22-16-17(20-14(2)21-18(16)24)19-9-5-6-11-23-12-7-8-13-23/h4-13H2,1-3H3,(H,19,20,21)
InChIKeyZGDDBIMLOCZKEA-UHFFFAOYSA-N
XLogP3.14
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2,8-dimethyl-9-propyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine?
The IUPAC name of 2,8-dimethyl-9-propyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine (CID 6605186) is 2,8-dimethyl-9-propyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine.
What is the SMILES notation for 2,8-dimethyl-9-propyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine?
The canonical SMILES for 2,8-dimethyl-9-propyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine is CCCn1c(C)nc2c(NCCCCN3CCCC3)nc(C)nc21.
What is the InChIKey of 2,8-dimethyl-9-propyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine?
The InChIKey is ZGDDBIMLOCZKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6/c1-4-10-24-15(3)22-16-17(20-14(2)21-18(16)24)19-9-5-6-11-23-12-7-8-13-23/h4-13H2,1-3H3,(H,19,20,21).
What are the key properties of 2,8-dimethyl-9-propyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine?
2,8-dimethyl-9-propyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine has a molecular weight of 330.48 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-9-propyl-N-(4-pyrrolidin-1-ylbutyl)purin-6-amine is sourced from PubChem (CID 6605186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).