4-chloro-1-[(4,6-dimethoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine

C15H17ClN6O3 — CID 58762824

IUPAC4-chloro-1-[(4,6-dimethoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
SMILESCOc1c(C)c(Cn2ncc3c(Cl)nc(N)nc32)[n+]([O-])c(OC)c1C
InChIInChI=1S/C15H17ClN6O3/c1-7-10(22(23)14(25-4)8(2)11(7)24-3)6-21-13-9(5-18-21)12(16)19-15(17)20-13/h5H,6H2,1-4H3,(H2,17,19,20)
InChIKeyPPVGIYYBSSUJAZ-UHFFFAOYSA-N
MW364.79 g/mol
LogP1.38
Rot. Bonds4

About 4-chloro-1-[(4,6-dimethoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine

4-chloro-1-[(4,6-dimethoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine (PubChem CID 58762824) has the molecular formula C15H17ClN6O3 and a molecular weight of 364.79 g/mol. Its IUPAC name is 4-chloro-1-[(4,6-dimethoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name4-chloro-1-[(4,6-dimethoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
PubChem CID58762824
Molecular FormulaC15H17ClN6O3
Molecular Weight364.79 g/mol
Exact Mass364.11
IUPAC Name4-chloro-1-[(4,6-dimethoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
SMILESCOc1c(C)c(Cn2ncc3c(Cl)nc(N)nc32)[n+]([O-])c(OC)c1C
InChIInChI=1S/C15H17ClN6O3/c1-7-10(22(23)14(25-4)8(2)11(7)24-3)6-21-13-9(5-18-21)12(16)19-15(17)20-13/h5H,6H2,1-4H3,(H2,17,19,20)
InChIKeyPPVGIYYBSSUJAZ-UHFFFAOYSA-N
XLogP1.38
TPSA115.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(4,6-dimethoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine?
The IUPAC name of 4-chloro-1-[(4,6-dimethoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine (CID 58762824) is 4-chloro-1-[(4,6-dimethoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine.
What is the SMILES notation for 4-chloro-1-[(4,6-dimethoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine?
The canonical SMILES for 4-chloro-1-[(4,6-dimethoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine is COc1c(C)c(Cn2ncc3c(Cl)nc(N)nc32)[n+]([O-])c(OC)c1C.
What is the InChIKey of 4-chloro-1-[(4,6-dimethoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine?
The InChIKey is PPVGIYYBSSUJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O3/c1-7-10(22(23)14(25-4)8(2)11(7)24-3)6-21-13-9(5-18-21)12(16)19-15(17)20-13/h5H,6H2,1-4H3,(H2,17,19,20).
What are the key properties of 4-chloro-1-[(4,6-dimethoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine?
4-chloro-1-[(4,6-dimethoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine has a molecular weight of 364.79 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(4,6-dimethoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine is sourced from PubChem (CID 58762824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).