9-[(6-chloro-2-pyridinyl)methyl]-2-ethyl-8-(5-fluoro-3-pyridinyl)purin-6-amine

C18H15ClFN7 — CID 145389859

IUPAC9-[(6-chloro-2-pyridinyl)methyl]-2-ethyl-8-(5-fluoro-3-pyridinyl)purin-6-amine
SMILESCCc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3cccc(Cl)n3)c2n1
InChIInChI=1S/C18H15ClFN7/c1-2-14-24-16(21)15-18(25-14)27(9-12-4-3-5-13(19)23-12)17(26-15)10-6-11(20)8-22-7-10/h3-8H,2,9H2,1H3,(H2,21,24,25)
InChIKeyJHSBWSUQAFTXKR-UHFFFAOYSA-N
MW383.82 g/mol
LogP3.27
Rot. Bonds4

About 9-[(6-chloro-2-pyridinyl)methyl]-2-ethyl-8-(5-fluoro-3-pyridinyl)purin-6-amine

9-[(6-chloro-2-pyridinyl)methyl]-2-ethyl-8-(5-fluoro-3-pyridinyl)purin-6-amine (PubChem CID 145389859) has the molecular formula C18H15ClFN7 and a molecular weight of 383.82 g/mol. Its IUPAC name is 9-[(6-chloro-2-pyridinyl)methyl]-2-ethyl-8-(5-fluoro-3-pyridinyl)purin-6-amine.

Molecular Properties

Compound Name9-[(6-chloro-2-pyridinyl)methyl]-2-ethyl-8-(5-fluoro-3-pyridinyl)purin-6-amine
PubChem CID145389859
Molecular FormulaC18H15ClFN7
Molecular Weight383.82 g/mol
Exact Mass383.11
IUPAC Name9-[(6-chloro-2-pyridinyl)methyl]-2-ethyl-8-(5-fluoro-3-pyridinyl)purin-6-amine
SMILESCCc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3cccc(Cl)n3)c2n1
InChIInChI=1S/C18H15ClFN7/c1-2-14-24-16(21)15-18(25-14)27(9-12-4-3-5-13(19)23-12)17(26-15)10-6-11(20)8-22-7-10/h3-8H,2,9H2,1H3,(H2,21,24,25)
InChIKeyJHSBWSUQAFTXKR-UHFFFAOYSA-N
XLogP3.27
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.82
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

9-[(2-fluorophenyl)methyl]-8-(5-fluoro-3-pyridinyl)-2-methylpurin-6-amine
CID 161093671
2-ethyl-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine
CID 166713903
9-[[4-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-6-amine
CID 138700990
2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]purin-6-amine
CID 138700997
3-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-4-fluorobenzonitrile
CID 138701038
[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol
CID 166713755
4-[6-amino-9-ethyl-8-(3-fluorophenyl)purin-2-yl]-2-methylbutan-2-ol;hydrochloride
CID 22133788
5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,2-oxazole-3-carbaldehyde
CID 138701020
9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine
CID 138700936
2-ethoxy-8-(5-fluoro-3-pyridinyl)-9-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]purin-6-amine
CID 138700983
tert-butyl 5-[[6-amino-2-ethoxy-8-(5-fluoro-3-pyridinyl)purin-9-yl]methyl]-1,3-dihydroisoindole-2-carboxylate
CID 138700790
4,5-difluoro-2-(5-fluoro-3-pyridinyl)-1-methylbenzimidazole
CID 66693765

Frequently Asked Questions

What is the IUPAC name of 9-[(6-chloro-2-pyridinyl)methyl]-2-ethyl-8-(5-fluoro-3-pyridinyl)purin-6-amine?
The IUPAC name of 9-[(6-chloro-2-pyridinyl)methyl]-2-ethyl-8-(5-fluoro-3-pyridinyl)purin-6-amine (CID 145389859) is 9-[(6-chloro-2-pyridinyl)methyl]-2-ethyl-8-(5-fluoro-3-pyridinyl)purin-6-amine.
What is the SMILES notation for 9-[(6-chloro-2-pyridinyl)methyl]-2-ethyl-8-(5-fluoro-3-pyridinyl)purin-6-amine?
The canonical SMILES for 9-[(6-chloro-2-pyridinyl)methyl]-2-ethyl-8-(5-fluoro-3-pyridinyl)purin-6-amine is CCc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3cccc(Cl)n3)c2n1.
What is the InChIKey of 9-[(6-chloro-2-pyridinyl)methyl]-2-ethyl-8-(5-fluoro-3-pyridinyl)purin-6-amine?
The InChIKey is JHSBWSUQAFTXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN7/c1-2-14-24-16(21)15-18(25-14)27(9-12-4-3-5-13(19)23-12)17(26-15)10-6-11(20)8-22-7-10/h3-8H,2,9H2,1H3,(H2,21,24,25).
What are the key properties of 9-[(6-chloro-2-pyridinyl)methyl]-2-ethyl-8-(5-fluoro-3-pyridinyl)purin-6-amine?
9-[(6-chloro-2-pyridinyl)methyl]-2-ethyl-8-(5-fluoro-3-pyridinyl)purin-6-amine has a molecular weight of 383.82 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6-chloro-2-pyridinyl)methyl]-2-ethyl-8-(5-fluoro-3-pyridinyl)purin-6-amine is sourced from PubChem (CID 145389859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).