N-(1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-yl)methanimine

C7H6IN5O — CID 167104768

IUPACN-(1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-yl)methanimine
SMILESC=Nc1ncnc2c1c(OC)nn2I
InChIInChI=1S/C7H6IN5O/c1-9-5-4-6(11-3-10-5)13(8)12-7(4)14-2/h3H,1H2,2H3
InChIKeyQOPHEACJNHADMP-UHFFFAOYSA-N
MW303.06 g/mol
LogP1.37
Rot. Bonds2

About N-(1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-yl)methanimine

N-(1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-yl)methanimine (PubChem CID 167104768) has the molecular formula C7H6IN5O and a molecular weight of 303.06 g/mol. Its IUPAC name is N-(1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-yl)methanimine.

Molecular Properties

Compound NameN-(1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-yl)methanimine
PubChem CID167104768
Molecular FormulaC7H6IN5O
Molecular Weight303.06 g/mol
Exact Mass302.96
IUPAC NameN-(1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-yl)methanimine
SMILESC=Nc1ncnc2c1c(OC)nn2I
InChIInChI=1S/C7H6IN5O/c1-9-5-4-6(11-3-10-5)13(8)12-7(4)14-2/h3H,1H2,2H3
InChIKeyQOPHEACJNHADMP-UHFFFAOYSA-N
XLogP1.37
TPSA65.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.06
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-yl)methanimine?
The IUPAC name of N-(1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-yl)methanimine (CID 167104768) is N-(1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-yl)methanimine.
What is the SMILES notation for N-(1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-yl)methanimine?
The canonical SMILES for N-(1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-yl)methanimine is C=Nc1ncnc2c1c(OC)nn2I.
What is the InChIKey of N-(1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-yl)methanimine?
The InChIKey is QOPHEACJNHADMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6IN5O/c1-9-5-4-6(11-3-10-5)13(8)12-7(4)14-2/h3H,1H2,2H3.
What are the key properties of N-(1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-yl)methanimine?
N-(1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-yl)methanimine has a molecular weight of 303.06 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-iodo-3-methoxypyrazolo[3,4-d]pyrimidin-4-yl)methanimine is sourced from PubChem (CID 167104768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).