5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide

C23H23ClFN7O2 — CID 86666956

IUPAC5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(F)c1-c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C23H23ClFN7O2/c1-5-34-20-14(12(2)31-22-19-21(28-10-27-19)29-11-30-22)8-15(24)18(25)17(20)13-6-7-16(26-9-13)23(33)32(3)4/h6-12H,5H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyHCFXHUVTWIZAGJ-UHFFFAOYSA-N
MW483.94 g/mol
LogP4.48
Rot. Bonds7

About 5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide

5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 86666956) has the molecular formula C23H23ClFN7O2 and a molecular weight of 483.94 g/mol. Its IUPAC name is 5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide
PubChem CID86666956
Molecular FormulaC23H23ClFN7O2
Molecular Weight483.94 g/mol
Exact Mass483.16
IUPAC Name5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(F)c1-c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C23H23ClFN7O2/c1-5-34-20-14(12(2)31-22-19-21(28-10-27-19)29-11-30-22)8-15(24)18(25)17(20)13-6-7-16(26-9-13)23(33)32(3)4/h6-12H,5H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyHCFXHUVTWIZAGJ-UHFFFAOYSA-N
XLogP4.48
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.94
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide (CID 86666956) is 5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide is CCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(F)c1-c1ccc(C(=O)N(C)C)nc1.
What is the InChIKey of 5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is HCFXHUVTWIZAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN7O2/c1-5-34-20-14(12(2)31-22-19-21(28-10-27-19)29-11-30-22)8-15(24)18(25)17(20)13-6-7-16(26-9-13)23(33)32(3)4/h6-12H,5H2,1-4H3,(H2,27,28,29,30,31).
What are the key properties of 5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide?
5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 483.94 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 86666956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).