9-[2-[4-(4-fluorophenyl)-6-(furan-2-yl)pyrimidin-2-yl]oxyethyl]purin-6-amine

C21H16FN7O2 — CID 155813138

IUPAC9-[2-[4-(4-fluorophenyl)-6-(furan-2-yl)pyrimidin-2-yl]oxyethyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCOc1nc(-c2ccc(F)cc2)cc(-c2ccco2)n1
InChIInChI=1S/C21H16FN7O2/c22-14-5-3-13(4-6-14)15-10-16(17-2-1-8-30-17)28-21(27-15)31-9-7-29-12-26-18-19(23)24-11-25-20(18)29/h1-6,8,10-12H,7,9H2,(H2,23,24,25)
InChIKeyQPCCMONERFMBLX-UHFFFAOYSA-N
MW417.40 g/mol
LogP3.34
Rot. Bonds6

About 9-[2-[4-(4-fluorophenyl)-6-(furan-2-yl)pyrimidin-2-yl]oxyethyl]purin-6-amine

9-[2-[4-(4-fluorophenyl)-6-(furan-2-yl)pyrimidin-2-yl]oxyethyl]purin-6-amine (PubChem CID 155813138) has the molecular formula C21H16FN7O2 and a molecular weight of 417.40 g/mol. Its IUPAC name is 9-[2-[4-(4-fluorophenyl)-6-(furan-2-yl)pyrimidin-2-yl]oxyethyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-[4-(4-fluorophenyl)-6-(furan-2-yl)pyrimidin-2-yl]oxyethyl]purin-6-amine
PubChem CID155813138
Molecular FormulaC21H16FN7O2
Molecular Weight417.40 g/mol
Exact Mass417.13
IUPAC Name9-[2-[4-(4-fluorophenyl)-6-(furan-2-yl)pyrimidin-2-yl]oxyethyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCOc1nc(-c2ccc(F)cc2)cc(-c2ccco2)n1
InChIInChI=1S/C21H16FN7O2/c22-14-5-3-13(4-6-14)15-10-16(17-2-1-8-30-17)28-21(27-15)31-9-7-29-12-26-18-19(23)24-11-25-20(18)29/h1-6,8,10-12H,7,9H2,(H2,23,24,25)
InChIKeyQPCCMONERFMBLX-UHFFFAOYSA-N
XLogP3.34
TPSA117.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-(4-fluorophenyl)-6-(furan-2-yl)pyrimidin-2-yl]oxyethyl]purin-6-amine?
The IUPAC name of 9-[2-[4-(4-fluorophenyl)-6-(furan-2-yl)pyrimidin-2-yl]oxyethyl]purin-6-amine (CID 155813138) is 9-[2-[4-(4-fluorophenyl)-6-(furan-2-yl)pyrimidin-2-yl]oxyethyl]purin-6-amine.
What is the SMILES notation for 9-[2-[4-(4-fluorophenyl)-6-(furan-2-yl)pyrimidin-2-yl]oxyethyl]purin-6-amine?
The canonical SMILES for 9-[2-[4-(4-fluorophenyl)-6-(furan-2-yl)pyrimidin-2-yl]oxyethyl]purin-6-amine is Nc1ncnc2c1ncn2CCOc1nc(-c2ccc(F)cc2)cc(-c2ccco2)n1.
What is the InChIKey of 9-[2-[4-(4-fluorophenyl)-6-(furan-2-yl)pyrimidin-2-yl]oxyethyl]purin-6-amine?
The InChIKey is QPCCMONERFMBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7O2/c22-14-5-3-13(4-6-14)15-10-16(17-2-1-8-30-17)28-21(27-15)31-9-7-29-12-26-18-19(23)24-11-25-20(18)29/h1-6,8,10-12H,7,9H2,(H2,23,24,25).
What are the key properties of 9-[2-[4-(4-fluorophenyl)-6-(furan-2-yl)pyrimidin-2-yl]oxyethyl]purin-6-amine?
9-[2-[4-(4-fluorophenyl)-6-(furan-2-yl)pyrimidin-2-yl]oxyethyl]purin-6-amine has a molecular weight of 417.40 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[4-(4-fluorophenyl)-6-(furan-2-yl)pyrimidin-2-yl]oxyethyl]purin-6-amine is sourced from PubChem (CID 155813138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).