N-[(4R)-2-fluoro-3-methyl-4,7-dihydropurin-6-yl]methanimine

C7H8FN5 — CID 137483626

IUPACN-[(4R)-2-fluoro-3-methyl-4,7-dihydropurin-6-yl]methanimine
SMILESC=NC1=C2NC=N[C@@H]2N(C)C(F)=N1
InChIInChI=1S/C7H8FN5/c1-9-5-4-6(11-3-10-4)13(2)7(8)12-5/h3,6H,1H2,2H3,(H,10,11)/t6-/m1/s1
InChIKeyJXRPGUXTBYTFPF-ZCFIWIBFSA-N
MW181.17 g/mol
LogP0.08
Rot. Bonds1

About N-[(4R)-2-fluoro-3-methyl-4,7-dihydropurin-6-yl]methanimine

N-[(4R)-2-fluoro-3-methyl-4,7-dihydropurin-6-yl]methanimine (PubChem CID 137483626) has the molecular formula C7H8FN5 and a molecular weight of 181.17 g/mol. Its IUPAC name is N-[(4R)-2-fluoro-3-methyl-4,7-dihydropurin-6-yl]methanimine.

Molecular Properties

Compound NameN-[(4R)-2-fluoro-3-methyl-4,7-dihydropurin-6-yl]methanimine
PubChem CID137483626
Molecular FormulaC7H8FN5
Molecular Weight181.17 g/mol
Exact Mass181.08
IUPAC NameN-[(4R)-2-fluoro-3-methyl-4,7-dihydropurin-6-yl]methanimine
SMILESC=NC1=C2NC=N[C@@H]2N(C)C(F)=N1
InChIInChI=1S/C7H8FN5/c1-9-5-4-6(11-3-10-4)13(2)7(8)12-5/h3,6H,1H2,2H3,(H,10,11)/t6-/m1/s1
InChIKeyJXRPGUXTBYTFPF-ZCFIWIBFSA-N
XLogP0.08
TPSA52.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4R)-2-fluoro-3-methyl-4,7-dihydropurin-6-yl]methanimine?
The IUPAC name of N-[(4R)-2-fluoro-3-methyl-4,7-dihydropurin-6-yl]methanimine (CID 137483626) is N-[(4R)-2-fluoro-3-methyl-4,7-dihydropurin-6-yl]methanimine.
What is the SMILES notation for N-[(4R)-2-fluoro-3-methyl-4,7-dihydropurin-6-yl]methanimine?
The canonical SMILES for N-[(4R)-2-fluoro-3-methyl-4,7-dihydropurin-6-yl]methanimine is C=NC1=C2NC=N[C@@H]2N(C)C(F)=N1.
What is the InChIKey of N-[(4R)-2-fluoro-3-methyl-4,7-dihydropurin-6-yl]methanimine?
The InChIKey is JXRPGUXTBYTFPF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H8FN5/c1-9-5-4-6(11-3-10-4)13(2)7(8)12-5/h3,6H,1H2,2H3,(H,10,11)/t6-/m1/s1.
What are the key properties of N-[(4R)-2-fluoro-3-methyl-4,7-dihydropurin-6-yl]methanimine?
N-[(4R)-2-fluoro-3-methyl-4,7-dihydropurin-6-yl]methanimine has a molecular weight of 181.17 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-2-fluoro-3-methyl-4,7-dihydropurin-6-yl]methanimine is sourced from PubChem (CID 137483626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).