5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]pyridine-2-carboxylic acid

C21H18ClFN6O3 — CID 86666955

IUPAC5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]pyridine-2-carboxylic acid
SMILESCCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(F)c1-c1ccc(C(=O)O)nc1
InChIInChI=1S/C21H18ClFN6O3/c1-3-32-18-12(10(2)29-20-17-19(26-8-25-17)27-9-28-20)6-13(22)16(23)15(18)11-4-5-14(21(30)31)24-7-11/h4-10H,3H2,1-2H3,(H,30,31)(H2,25,26,27,28,29)
InChIKeyBXYIDRGYVUZDGJ-UHFFFAOYSA-N
MW456.87 g/mol
LogP4.48
Rot. Bonds7

About 5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]pyridine-2-carboxylic acid

5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 86666955) has the molecular formula C21H18ClFN6O3 and a molecular weight of 456.87 g/mol. Its IUPAC name is 5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]pyridine-2-carboxylic acid
PubChem CID86666955
Molecular FormulaC21H18ClFN6O3
Molecular Weight456.87 g/mol
Exact Mass456.11
IUPAC Name5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]pyridine-2-carboxylic acid
SMILESCCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(F)c1-c1ccc(C(=O)O)nc1
InChIInChI=1S/C21H18ClFN6O3/c1-3-32-18-12(10(2)29-20-17-19(26-8-25-17)27-9-28-20)6-13(22)16(23)15(18)11-4-5-14(21(30)31)24-7-11/h4-10H,3H2,1-2H3,(H,30,31)(H2,25,26,27,28,29)
InChIKeyBXYIDRGYVUZDGJ-UHFFFAOYSA-N
XLogP4.48
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.87
LogP ≤ 54.48
H-Bond Donors ≤ 53
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-[1-(7H-purin-6-ylamino)ethyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]pyridine-2-carboxylic acid (CID 86666955) is 5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]pyridine-2-carboxylic acid is CCOc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(F)c1-c1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is BXYIDRGYVUZDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O3/c1-3-32-18-12(10(2)29-20-17-19(26-8-25-17)27-9-28-20)6-13(22)16(23)15(18)11-4-5-14(21(30)31)24-7-11/h4-10H,3H2,1-2H3,(H,30,31)(H2,25,26,27,28,29).
What are the key properties of 5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]pyridine-2-carboxylic acid?
5-[5-chloro-2-ethoxy-6-fluoro-3-[1-(7H-purin-6-ylamino)ethyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 456.87 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 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]pyridine-2-carboxylic acid is sourced from PubChem (CID 86666955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).