2-chloro-7-(3-methoxypropyl)purin-6-amine

C9H12ClN5O — CID 82460521

IUPAC2-chloro-7-(3-methoxypropyl)purin-6-amine
SMILESCOCCCn1cnc2nc(Cl)nc(N)c21
InChIInChI=1S/C9H12ClN5O/c1-16-4-2-3-15-5-12-8-6(15)7(11)13-9(10)14-8/h5H,2-4H2,1H3,(H2,11,13,14)
InChIKeyPHMSXDBRGQNKCP-UHFFFAOYSA-N
MW241.68 g/mol
LogP1.10
Rot. Bonds4

About 2-chloro-7-(3-methoxypropyl)purin-6-amine

2-chloro-7-(3-methoxypropyl)purin-6-amine (PubChem CID 82460521) has the molecular formula C9H12ClN5O and a molecular weight of 241.68 g/mol. Its IUPAC name is 2-chloro-7-(3-methoxypropyl)purin-6-amine.

Molecular Properties

Compound Name2-chloro-7-(3-methoxypropyl)purin-6-amine
PubChem CID82460521
Molecular FormulaC9H12ClN5O
Molecular Weight241.68 g/mol
Exact Mass241.07
IUPAC Name2-chloro-7-(3-methoxypropyl)purin-6-amine
SMILESCOCCCn1cnc2nc(Cl)nc(N)c21
InChIInChI=1S/C9H12ClN5O/c1-16-4-2-3-15-5-12-8-6(15)7(11)13-9(10)14-8/h5H,2-4H2,1H3,(H2,11,13,14)
InChIKeyPHMSXDBRGQNKCP-UHFFFAOYSA-N
XLogP1.10
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 51.10
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-chloro-7-(3-methoxypropyl)purin-6-amine?
The IUPAC name of 2-chloro-7-(3-methoxypropyl)purin-6-amine (CID 82460521) is 2-chloro-7-(3-methoxypropyl)purin-6-amine.
What is the SMILES notation for 2-chloro-7-(3-methoxypropyl)purin-6-amine?
The canonical SMILES for 2-chloro-7-(3-methoxypropyl)purin-6-amine is COCCCn1cnc2nc(Cl)nc(N)c21.
What is the InChIKey of 2-chloro-7-(3-methoxypropyl)purin-6-amine?
The InChIKey is PHMSXDBRGQNKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O/c1-16-4-2-3-15-5-12-8-6(15)7(11)13-9(10)14-8/h5H,2-4H2,1H3,(H2,11,13,14).
What are the key properties of 2-chloro-7-(3-methoxypropyl)purin-6-amine?
2-chloro-7-(3-methoxypropyl)purin-6-amine has a molecular weight of 241.68 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-(3-methoxypropyl)purin-6-amine is sourced from PubChem (CID 82460521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).