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

C15H19ClN6O4S — CID 56843312

IUPAC6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine;methanesulfonic acid
SMILESCOc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C.CS(=O)(=O)O
InChIInChI=1S/C14H15ClN6O.CH4O3S/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21;1-5(2,3)4/h4,6H,5H2,1-3H3,(H2,16,19,20);1H3,(H,2,3,4)
InChIKeyQQYUAUPJJLOCHU-UHFFFAOYSA-N
MW414.88 g/mol
LogP1.63
Rot. Bonds3

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

6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine;methanesulfonic acid (PubChem CID 56843312) has the molecular formula C15H19ClN6O4S and a molecular weight of 414.88 g/mol. Its IUPAC name is 6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine;methanesulfonic acid.

Molecular Properties

Compound Name6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine;methanesulfonic acid
PubChem CID56843312
Molecular FormulaC15H19ClN6O4S
Molecular Weight414.88 g/mol
Exact Mass414.09
IUPAC Name6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine;methanesulfonic acid
SMILESCOc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C.CS(=O)(=O)O
InChIInChI=1S/C14H15ClN6O.CH4O3S/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21;1-5(2,3)4/h4,6H,5H2,1-3H3,(H2,16,19,20);1H3,(H,2,3,4)
InChIKeyQQYUAUPJJLOCHU-UHFFFAOYSA-N
XLogP1.63
TPSA146.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.88
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine;methanesulfonic acid?
The IUPAC name of 6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine;methanesulfonic acid (CID 56843312) is 6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine;methanesulfonic acid.
What is the SMILES notation for 6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine;methanesulfonic acid?
The canonical SMILES for 6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine;methanesulfonic acid is COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C.CS(=O)(=O)O.
What is the InChIKey of 6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine;methanesulfonic acid?
The InChIKey is QQYUAUPJJLOCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6O.CH4O3S/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21;1-5(2,3)4/h4,6H,5H2,1-3H3,(H2,16,19,20);1H3,(H,2,3,4).
What are the key properties of 6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine;methanesulfonic acid?
6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine;methanesulfonic acid has a molecular weight of 414.88 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine;methanesulfonic acid is sourced from PubChem (CID 56843312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).