2-chloro-N,9-bis(prop-2-enyl)purin-6-amine

C11H12ClN5 — CID 10490871

IUPAC2-chloro-N,9-bis(prop-2-enyl)purin-6-amine
SMILESC=CCNc1nc(Cl)nc2c1ncn2CC=C
InChIInChI=1S/C11H12ClN5/c1-3-5-13-9-8-10(16-11(12)15-9)17(6-4-2)7-14-8/h3-4,7H,1-2,5-6H2,(H,13,15,16)
InChIKeyHTLKAEBCRRUTGN-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.26
Rot. Bonds5

About 2-chloro-N,9-bis(prop-2-enyl)purin-6-amine

2-chloro-N,9-bis(prop-2-enyl)purin-6-amine (PubChem CID 10490871) has the molecular formula C11H12ClN5 and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-chloro-N,9-bis(prop-2-enyl)purin-6-amine.

Molecular Properties

Compound Name2-chloro-N,9-bis(prop-2-enyl)purin-6-amine
PubChem CID10490871
Molecular FormulaC11H12ClN5
Molecular Weight249.70 g/mol
Exact Mass249.08
IUPAC Name2-chloro-N,9-bis(prop-2-enyl)purin-6-amine
SMILESC=CCNc1nc(Cl)nc2c1ncn2CC=C
InChIInChI=1S/C11H12ClN5/c1-3-5-13-9-8-10(16-11(12)15-9)17(6-4-2)7-14-8/h3-4,7H,1-2,5-6H2,(H,13,15,16)
InChIKeyHTLKAEBCRRUTGN-UHFFFAOYSA-N
XLogP2.26
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,9-bis(prop-2-enyl)purin-6-amine?
The IUPAC name of 2-chloro-N,9-bis(prop-2-enyl)purin-6-amine (CID 10490871) is 2-chloro-N,9-bis(prop-2-enyl)purin-6-amine.
What is the SMILES notation for 2-chloro-N,9-bis(prop-2-enyl)purin-6-amine?
The canonical SMILES for 2-chloro-N,9-bis(prop-2-enyl)purin-6-amine is C=CCNc1nc(Cl)nc2c1ncn2CC=C.
What is the InChIKey of 2-chloro-N,9-bis(prop-2-enyl)purin-6-amine?
The InChIKey is HTLKAEBCRRUTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5/c1-3-5-13-9-8-10(16-11(12)15-9)17(6-4-2)7-14-8/h3-4,7H,1-2,5-6H2,(H,13,15,16).
What are the key properties of 2-chloro-N,9-bis(prop-2-enyl)purin-6-amine?
2-chloro-N,9-bis(prop-2-enyl)purin-6-amine has a molecular weight of 249.70 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,9-bis(prop-2-enyl)purin-6-amine is sourced from PubChem (CID 10490871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).