6-chloro-9-[(6-chloro-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine

C14H14Cl2N6O — CID 16736531

IUPAC6-chloro-9-[(6-chloro-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine
SMILESCOc1c(C)c(Cl)nc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C14H14Cl2N6O/c1-6-8(19-11(15)7(2)10(6)23-3)4-22-5-18-9-12(16)20-14(17)21-13(9)22/h5H,4H2,1-3H3,(H2,17,20,21)
InChIKeyONILORXEJHEYFD-UHFFFAOYSA-N
MW353.21 g/mol
LogP2.78
Rot. Bonds3

About 6-chloro-9-[(6-chloro-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine

6-chloro-9-[(6-chloro-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine (PubChem CID 16736531) has the molecular formula C14H14Cl2N6O and a molecular weight of 353.21 g/mol. Its IUPAC name is 6-chloro-9-[(6-chloro-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-[(6-chloro-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine
PubChem CID16736531
Molecular FormulaC14H14Cl2N6O
Molecular Weight353.21 g/mol
Exact Mass352.06
IUPAC Name6-chloro-9-[(6-chloro-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine
SMILESCOc1c(C)c(Cl)nc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C14H14Cl2N6O/c1-6-8(19-11(15)7(2)10(6)23-3)4-22-5-18-9-12(16)20-14(17)21-13(9)22/h5H,4H2,1-3H3,(H2,17,20,21)
InChIKeyONILORXEJHEYFD-UHFFFAOYSA-N
XLogP2.78
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(6-chloro-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine?
The IUPAC name of 6-chloro-9-[(6-chloro-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine (CID 16736531) is 6-chloro-9-[(6-chloro-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine.
What is the SMILES notation for 6-chloro-9-[(6-chloro-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine?
The canonical SMILES for 6-chloro-9-[(6-chloro-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine is COc1c(C)c(Cl)nc(Cn2cnc3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 6-chloro-9-[(6-chloro-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine?
The InChIKey is ONILORXEJHEYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N6O/c1-6-8(19-11(15)7(2)10(6)23-3)4-22-5-18-9-12(16)20-14(17)21-13(9)22/h5H,4H2,1-3H3,(H2,17,20,21).
What are the key properties of 6-chloro-9-[(6-chloro-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine?
6-chloro-9-[(6-chloro-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine has a molecular weight of 353.21 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(6-chloro-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine is sourced from PubChem (CID 16736531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).