N-(2-fluoro-1-methyl-2,7-dihydropurin-6-yl)methanimine

C7H8FN5 — CID 126756044

IUPACN-(2-fluoro-1-methyl-2,7-dihydropurin-6-yl)methanimine
SMILESC=NC1=c2[nH]cnc2=NC(F)N1C
InChIInChI=1S/C7H8FN5/c1-9-6-4-5(11-3-10-4)12-7(8)13(6)2/h3,7H,1H2,2H3,(H,10,11,12)
InChIKeyQEDZXLAXISDNDQ-UHFFFAOYSA-N
MW181.17 g/mol
LogP-1.01
Rot. Bonds1

About N-(2-fluoro-1-methyl-2,7-dihydropurin-6-yl)methanimine

N-(2-fluoro-1-methyl-2,7-dihydropurin-6-yl)methanimine (PubChem CID 126756044) has the molecular formula C7H8FN5 and a molecular weight of 181.17 g/mol. Its IUPAC name is N-(2-fluoro-1-methyl-2,7-dihydropurin-6-yl)methanimine.

Molecular Properties

Compound NameN-(2-fluoro-1-methyl-2,7-dihydropurin-6-yl)methanimine
PubChem CID126756044
Molecular FormulaC7H8FN5
Molecular Weight181.17 g/mol
Exact Mass181.08
IUPAC NameN-(2-fluoro-1-methyl-2,7-dihydropurin-6-yl)methanimine
SMILESC=NC1=c2[nH]cnc2=NC(F)N1C
InChIInChI=1S/C7H8FN5/c1-9-6-4-5(11-3-10-4)12-7(8)13(6)2/h3,7H,1H2,2H3,(H,10,11,12)
InChIKeyQEDZXLAXISDNDQ-UHFFFAOYSA-N
XLogP-1.01
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-1-methyl-2,7-dihydropurin-6-yl)methanimine?
The IUPAC name of N-(2-fluoro-1-methyl-2,7-dihydropurin-6-yl)methanimine (CID 126756044) is N-(2-fluoro-1-methyl-2,7-dihydropurin-6-yl)methanimine.
What is the SMILES notation for N-(2-fluoro-1-methyl-2,7-dihydropurin-6-yl)methanimine?
The canonical SMILES for N-(2-fluoro-1-methyl-2,7-dihydropurin-6-yl)methanimine is C=NC1=c2[nH]cnc2=NC(F)N1C.
What is the InChIKey of N-(2-fluoro-1-methyl-2,7-dihydropurin-6-yl)methanimine?
The InChIKey is QEDZXLAXISDNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FN5/c1-9-6-4-5(11-3-10-4)12-7(8)13(6)2/h3,7H,1H2,2H3,(H,10,11,12).
What are the key properties of N-(2-fluoro-1-methyl-2,7-dihydropurin-6-yl)methanimine?
N-(2-fluoro-1-methyl-2,7-dihydropurin-6-yl)methanimine has a molecular weight of 181.17 g/mol, XLogP of -1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-1-methyl-2,7-dihydropurin-6-yl)methanimine is sourced from PubChem (CID 126756044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).