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

C13H12BrIN6O — CID 58762827

IUPAC4-bromo-1-[(4-iodo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
SMILESCc1c[n+]([O-])c(Cn2ncc3c(Br)nc(N)nc32)c(C)c1I
InChIInChI=1S/C13H12BrIN6O/c1-6-4-21(22)9(7(2)10(6)15)5-20-12-8(3-17-20)11(14)18-13(16)19-12/h3-4H,5H2,1-2H3,(H2,16,18,19)
InChIKeyQOVHDCKRTICDPM-UHFFFAOYSA-N
MW475.09 g/mol
LogP2.07
Rot. Bonds2

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

4-bromo-1-[(4-iodo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine (PubChem CID 58762827) has the molecular formula C13H12BrIN6O and a molecular weight of 475.09 g/mol. Its IUPAC name is 4-bromo-1-[(4-iodo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name4-bromo-1-[(4-iodo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
PubChem CID58762827
Molecular FormulaC13H12BrIN6O
Molecular Weight475.09 g/mol
Exact Mass473.93
IUPAC Name4-bromo-1-[(4-iodo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
SMILESCc1c[n+]([O-])c(Cn2ncc3c(Br)nc(N)nc32)c(C)c1I
InChIInChI=1S/C13H12BrIN6O/c1-6-4-21(22)9(7(2)10(6)15)5-20-12-8(3-17-20)11(14)18-13(16)19-12/h3-4H,5H2,1-2H3,(H2,16,18,19)
InChIKeyQOVHDCKRTICDPM-UHFFFAOYSA-N
XLogP2.07
TPSA96.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.09
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-bromo-1-[(4-iodo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine?
The IUPAC name of 4-bromo-1-[(4-iodo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine (CID 58762827) is 4-bromo-1-[(4-iodo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine.
What is the SMILES notation for 4-bromo-1-[(4-iodo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine?
The canonical SMILES for 4-bromo-1-[(4-iodo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine is Cc1c[n+]([O-])c(Cn2ncc3c(Br)nc(N)nc32)c(C)c1I.
What is the InChIKey of 4-bromo-1-[(4-iodo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine?
The InChIKey is QOVHDCKRTICDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrIN6O/c1-6-4-21(22)9(7(2)10(6)15)5-20-12-8(3-17-20)11(14)18-13(16)19-12/h3-4H,5H2,1-2H3,(H2,16,18,19).
What are the key properties of 4-bromo-1-[(4-iodo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine?
4-bromo-1-[(4-iodo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine has a molecular weight of 475.09 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-iodo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine is sourced from PubChem (CID 58762827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).