6-chloro-9-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methyl]purin-2-amine

C12H7Cl2N7S — CID 87520351

IUPAC6-chloro-9-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methyl]purin-2-amine
SMILESNc1nc(Cl)c2ncn(Cc3cc4nsnc4cc3Cl)c2n1
InChIInChI=1S/C12H7Cl2N7S/c13-6-2-8-7(19-22-20-8)1-5(6)3-21-4-16-9-10(14)17-12(15)18-11(9)21/h1-2,4H,3H2,(H2,15,17,18)
InChIKeyKCZVKLVYCTUWBQ-UHFFFAOYSA-N
MW352.21 g/mol
LogP2.77
Rot. Bonds2

About 6-chloro-9-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methyl]purin-2-amine

6-chloro-9-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methyl]purin-2-amine (PubChem CID 87520351) has the molecular formula C12H7Cl2N7S and a molecular weight of 352.21 g/mol. Its IUPAC name is 6-chloro-9-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methyl]purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methyl]purin-2-amine
PubChem CID87520351
Molecular FormulaC12H7Cl2N7S
Molecular Weight352.21 g/mol
Exact Mass350.99
IUPAC Name6-chloro-9-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methyl]purin-2-amine
SMILESNc1nc(Cl)c2ncn(Cc3cc4nsnc4cc3Cl)c2n1
InChIInChI=1S/C12H7Cl2N7S/c13-6-2-8-7(19-22-20-8)1-5(6)3-21-4-16-9-10(14)17-12(15)18-11(9)21/h1-2,4H,3H2,(H2,15,17,18)
InChIKeyKCZVKLVYCTUWBQ-UHFFFAOYSA-N
XLogP2.77
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methyl]purin-2-amine?
The IUPAC name of 6-chloro-9-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methyl]purin-2-amine (CID 87520351) is 6-chloro-9-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methyl]purin-2-amine.
What is the SMILES notation for 6-chloro-9-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methyl]purin-2-amine?
The canonical SMILES for 6-chloro-9-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methyl]purin-2-amine is Nc1nc(Cl)c2ncn(Cc3cc4nsnc4cc3Cl)c2n1.
What is the InChIKey of 6-chloro-9-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methyl]purin-2-amine?
The InChIKey is KCZVKLVYCTUWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N7S/c13-6-2-8-7(19-22-20-8)1-5(6)3-21-4-16-9-10(14)17-12(15)18-11(9)21/h1-2,4H,3H2,(H2,15,17,18).
What are the key properties of 6-chloro-9-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methyl]purin-2-amine?
6-chloro-9-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methyl]purin-2-amine has a molecular weight of 352.21 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methyl]purin-2-amine is sourced from PubChem (CID 87520351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).