1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

C23H21ClFN7O2 — CID 50941661

IUPAC1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2[nH]c(-c3ccc(F)cc3)nc2n1
InChIInChI=1S/C23H21ClFN7O2/c24-15-3-7-17(8-4-15)34-13-18(33)31-9-11-32(12-10-31)22-19-21(29-23(26)30-22)28-20(27-19)14-1-5-16(25)6-2-14/h1-8H,9-13H2,(H3,26,27,28,29,30)
InChIKeyGKLIAQTVQNVXGM-UHFFFAOYSA-N
MW481.92 g/mol
LogP3.12
Rot. Bonds5

About 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 50941661) has the molecular formula C23H21ClFN7O2 and a molecular weight of 481.92 g/mol. Its IUPAC name is 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID50941661
Molecular FormulaC23H21ClFN7O2
Molecular Weight481.92 g/mol
Exact Mass481.14
IUPAC Name1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2[nH]c(-c3ccc(F)cc3)nc2n1
InChIInChI=1S/C23H21ClFN7O2/c24-15-3-7-17(8-4-15)34-13-18(33)31-9-11-32(12-10-31)22-19-21(29-23(26)30-22)28-20(27-19)14-1-5-16(25)6-2-14/h1-8H,9-13H2,(H3,26,27,28,29,30)
InChIKeyGKLIAQTVQNVXGM-UHFFFAOYSA-N
XLogP3.12
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 50941661) is 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2[nH]c(-c3ccc(F)cc3)nc2n1.
What is the InChIKey of 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is GKLIAQTVQNVXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN7O2/c24-15-3-7-17(8-4-15)34-13-18(33)31-9-11-32(12-10-31)22-19-21(29-23(26)30-22)28-20(27-19)14-1-5-16(25)6-2-14/h1-8H,9-13H2,(H3,26,27,28,29,30).
What are the key properties of 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 481.92 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-8-(4-fluorophenyl)-7H-purin-6-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 50941661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).