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

C22H17ClFN7 — CID 71013518

IUPACN-[1-[3-(2-chloro-5-fluorophenyl)-5-methylquinoxalin-2-yl]ethyl]-7H-purin-6-amine
SMILESCc1cccc2nc(C(C)Nc3ncnc4nc[nH]c34)c(-c3cc(F)ccc3Cl)nc12
InChIInChI=1S/C22H17ClFN7/c1-11-4-3-5-16-17(11)31-19(14-8-13(24)6-7-15(14)23)18(30-16)12(2)29-22-20-21(26-9-25-20)27-10-28-22/h3-10,12H,1-2H3,(H2,25,26,27,28,29)
InChIKeyWXFNOORMFPCSPV-UHFFFAOYSA-N
MW433.88 g/mol
LogP5.24
Rot. Bonds4

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

N-[1-[3-(2-chloro-5-fluorophenyl)-5-methylquinoxalin-2-yl]ethyl]-7H-purin-6-amine (PubChem CID 71013518) has the molecular formula C22H17ClFN7 and a molecular weight of 433.88 g/mol. Its IUPAC name is N-[1-[3-(2-chloro-5-fluorophenyl)-5-methylquinoxalin-2-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[3-(2-chloro-5-fluorophenyl)-5-methylquinoxalin-2-yl]ethyl]-7H-purin-6-amine
PubChem CID71013518
Molecular FormulaC22H17ClFN7
Molecular Weight433.88 g/mol
Exact Mass433.12
IUPAC NameN-[1-[3-(2-chloro-5-fluorophenyl)-5-methylquinoxalin-2-yl]ethyl]-7H-purin-6-amine
SMILESCc1cccc2nc(C(C)Nc3ncnc4nc[nH]c34)c(-c3cc(F)ccc3Cl)nc12
InChIInChI=1S/C22H17ClFN7/c1-11-4-3-5-16-17(11)31-19(14-8-13(24)6-7-15(14)23)18(30-16)12(2)29-22-20-21(26-9-25-20)27-10-28-22/h3-10,12H,1-2H3,(H2,25,26,27,28,29)
InChIKeyWXFNOORMFPCSPV-UHFFFAOYSA-N
XLogP5.24
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.88
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-chloro-5-fluorophenyl)-5-methylquinoxalin-2-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[3-(2-chloro-5-fluorophenyl)-5-methylquinoxalin-2-yl]ethyl]-7H-purin-6-amine (CID 71013518) is N-[1-[3-(2-chloro-5-fluorophenyl)-5-methylquinoxalin-2-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[3-(2-chloro-5-fluorophenyl)-5-methylquinoxalin-2-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[3-(2-chloro-5-fluorophenyl)-5-methylquinoxalin-2-yl]ethyl]-7H-purin-6-amine is Cc1cccc2nc(C(C)Nc3ncnc4nc[nH]c34)c(-c3cc(F)ccc3Cl)nc12.
What is the InChIKey of N-[1-[3-(2-chloro-5-fluorophenyl)-5-methylquinoxalin-2-yl]ethyl]-7H-purin-6-amine?
The InChIKey is WXFNOORMFPCSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN7/c1-11-4-3-5-16-17(11)31-19(14-8-13(24)6-7-15(14)23)18(30-16)12(2)29-22-20-21(26-9-25-20)27-10-28-22/h3-10,12H,1-2H3,(H2,25,26,27,28,29).
What are the key properties of N-[1-[3-(2-chloro-5-fluorophenyl)-5-methylquinoxalin-2-yl]ethyl]-7H-purin-6-amine?
N-[1-[3-(2-chloro-5-fluorophenyl)-5-methylquinoxalin-2-yl]ethyl]-7H-purin-6-amine has a molecular weight of 433.88 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-chloro-5-fluorophenyl)-5-methylquinoxalin-2-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 71013518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).