ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate

C28H31FN6O2 — CID 71770206

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C28H31FN6O2/c1-2-37-24(36)17-35-18-31-25-26(32-23-14-12-22(29)13-15-23)33-28(34-27(25)35)30-16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h8-15,18,20H,2-7,16-17H2,1H3,(H2,30,32,33,34)
InChIKeyMNGMNCGETFJKEN-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.93
Rot. Bonds9

About ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate

ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate (PubChem CID 71770206) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate
PubChem CID71770206
Molecular FormulaC28H31FN6O2
Molecular Weight502.59 g/mol
Exact Mass502.25
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C28H31FN6O2/c1-2-37-24(36)17-35-18-31-25-26(32-23-14-12-22(29)13-15-23)33-28(34-27(25)35)30-16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h8-15,18,20H,2-7,16-17H2,1H3,(H2,30,32,33,34)
InChIKeyMNGMNCGETFJKEN-UHFFFAOYSA-N
XLogP5.93
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate (CID 71770206) is ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(Nc3ccc(F)cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate?
The InChIKey is MNGMNCGETFJKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-2-37-24(36)17-35-18-31-25-26(32-23-14-12-22(29)13-15-23)33-28(34-27(25)35)30-16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h8-15,18,20H,2-7,16-17H2,1H3,(H2,30,32,33,34).
What are the key properties of ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate has a molecular weight of 502.59 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate is sourced from PubChem (CID 71770206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).