6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine

C9H7Cl2N5 — CID 14408836

IUPAC6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine
SMILESNc1nc(Cl)c2ncn(CC#CCCl)c2n1
InChIInChI=1S/C9H7Cl2N5/c10-3-1-2-4-16-5-13-6-7(11)14-9(12)15-8(6)16/h5H,3-4H2,(H2,12,14,15)
InChIKeyCGIMYFHZRQSXHY-UHFFFAOYSA-N
MW256.10 g/mol
LogP1.30
Rot. Bonds1

About 6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine

6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine (PubChem CID 14408836) has the molecular formula C9H7Cl2N5 and a molecular weight of 256.10 g/mol. Its IUPAC name is 6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine
PubChem CID14408836
Molecular FormulaC9H7Cl2N5
Molecular Weight256.10 g/mol
Exact Mass255.01
IUPAC Name6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine
SMILESNc1nc(Cl)c2ncn(CC#CCCl)c2n1
InChIInChI=1S/C9H7Cl2N5/c10-3-1-2-4-16-5-13-6-7(11)14-9(12)15-8(6)16/h5H,3-4H2,(H2,12,14,15)
InChIKeyCGIMYFHZRQSXHY-UHFFFAOYSA-N
XLogP1.30
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine?
The IUPAC name of 6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine (CID 14408836) is 6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine.
What is the SMILES notation for 6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine?
The canonical SMILES for 6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine is Nc1nc(Cl)c2ncn(CC#CCCl)c2n1.
What is the InChIKey of 6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine?
The InChIKey is CGIMYFHZRQSXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N5/c10-3-1-2-4-16-5-13-6-7(11)14-9(12)15-8(6)16/h5H,3-4H2,(H2,12,14,15).
What are the key properties of 6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine?
6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine has a molecular weight of 256.10 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-(4-chlorobut-2-ynyl)purin-2-amine is sourced from PubChem (CID 14408836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).