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

C23H23ClFN7O2 — CID 88540760

IUPAC5-[5-chloro-2-ethoxy-6-fluoro-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCCOc1c(CCNc2ncnc3nc[nH]c23)cc(Cl)c(F)c1-c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C23H23ClFN7O2/c1-4-34-20-13(7-8-26-21-19-22(29-11-28-19)31-12-30-21)9-15(24)18(25)17(20)14-5-6-16(27-10-14)23(33)32(2)3/h5-6,9-12H,4,7-8H2,1-3H3,(H2,26,28,29,30,31)
InChIKeyXRZAVQMQSVGWIS-UHFFFAOYSA-N
MW483.94 g/mol
LogP3.96
Rot. Bonds8

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

5-[5-chloro-2-ethoxy-6-fluoro-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 88540760) 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-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[5-chloro-2-ethoxy-6-fluoro-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide
PubChem CID88540760
Molecular FormulaC23H23ClFN7O2
Molecular Weight483.94 g/mol
Exact Mass483.16
IUPAC Name5-[5-chloro-2-ethoxy-6-fluoro-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCCOc1c(CCNc2ncnc3nc[nH]c23)cc(Cl)c(F)c1-c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C23H23ClFN7O2/c1-4-34-20-13(7-8-26-21-19-22(29-11-28-19)31-12-30-21)9-15(24)18(25)17(20)14-5-6-16(27-10-14)23(33)32(2)3/h5-6,9-12H,4,7-8H2,1-3H3,(H2,26,28,29,30,31)
InChIKeyXRZAVQMQSVGWIS-UHFFFAOYSA-N
XLogP3.96
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.94
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-ethoxy-6-fluoro-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 5-[5-chloro-2-ethoxy-6-fluoro-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide (CID 88540760) is 5-[5-chloro-2-ethoxy-6-fluoro-3-[2-(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-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 5-[5-chloro-2-ethoxy-6-fluoro-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide is CCOc1c(CCNc2ncnc3nc[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-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is XRZAVQMQSVGWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN7O2/c1-4-34-20-13(7-8-26-21-19-22(29-11-28-19)31-12-30-21)9-15(24)18(25)17(20)14-5-6-16(27-10-14)23(33)32(2)3/h5-6,9-12H,4,7-8H2,1-3H3,(H2,26,28,29,30,31).
What are the key properties of 5-[5-chloro-2-ethoxy-6-fluoro-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide?
5-[5-chloro-2-ethoxy-6-fluoro-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 483.94 g/mol, XLogP of 3.96, 8 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-[2-(7H-purin-6-ylamino)ethyl]phenyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 88540760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).