N-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine

C22H15ClF2N6 — CID 76599383

IUPACN-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(F)c2nc1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C22H15ClF2N6/c1-11(30-22-20-21(27-9-26-20)28-10-29-22)16-7-12-3-2-4-17(25)19(12)31-18(16)13-5-14(23)8-15(24)6-13/h2-11H,1H3,(H2,26,27,28,29,30)
InChIKeyVDYILWKQLNPTLY-UHFFFAOYSA-N
MW436.85 g/mol
LogP5.67
Rot. Bonds4

About N-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine

N-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 76599383) has the molecular formula C22H15ClF2N6 and a molecular weight of 436.85 g/mol. Its IUPAC name is N-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID76599383
Molecular FormulaC22H15ClF2N6
Molecular Weight436.85 g/mol
Exact Mass436.10
IUPAC NameN-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(F)c2nc1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C22H15ClF2N6/c1-11(30-22-20-21(27-9-26-20)28-10-29-22)16-7-12-3-2-4-17(25)19(12)31-18(16)13-5-14(23)8-15(24)6-13/h2-11H,1H3,(H2,26,27,28,29,30)
InChIKeyVDYILWKQLNPTLY-UHFFFAOYSA-N
XLogP5.67
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.85
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine (CID 76599383) is N-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)c1cc2cccc(F)c2nc1-c1cc(F)cc(Cl)c1.
What is the InChIKey of N-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is VDYILWKQLNPTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N6/c1-11(30-22-20-21(27-9-26-20)28-10-29-22)16-7-12-3-2-4-17(25)19(12)31-18(16)13-5-14(23)8-15(24)6-13/h2-11H,1H3,(H2,26,27,28,29,30).
What are the key properties of N-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine?
N-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine has a molecular weight of 436.85 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 76599383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).