2-[1-[6-(2-ethylphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine

C21H23FN6O2 — CID 25026090

IUPAC2-[1-[6-(2-ethylphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine
SMILESCCc1ccccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1
InChIInChI=1S/C21H23FN6O2/c1-2-14-5-3-4-6-17(14)30-19-11-18(25-13-26-19)28-9-7-15(8-10-28)29-21-24-12-16(22)20(23)27-21/h3-6,11-13,15H,2,7-10H2,1H3,(H2,23,24,27)
InChIKeyQFUNVSAPMCROCD-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.39
Rot. Bonds6

About 2-[1-[6-(2-ethylphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine

2-[1-[6-(2-ethylphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine (PubChem CID 25026090) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[1-[6-(2-ethylphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[6-(2-ethylphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine
PubChem CID25026090
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name2-[1-[6-(2-ethylphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine
SMILESCCc1ccccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1
InChIInChI=1S/C21H23FN6O2/c1-2-14-5-3-4-6-17(14)30-19-11-18(25-13-26-19)28-9-7-15(8-10-28)29-21-24-12-16(22)20(23)27-21/h3-6,11-13,15H,2,7-10H2,1H3,(H2,23,24,27)
InChIKeyQFUNVSAPMCROCD-UHFFFAOYSA-N
XLogP3.39
TPSA99.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(2-ethylphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-[1-[6-(2-ethylphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine (CID 25026090) is 2-[1-[6-(2-ethylphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-[1-[6-(2-ethylphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-[1-[6-(2-ethylphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine is CCc1ccccc1Oc1cc(N2CCC(Oc3ncc(F)c(N)n3)CC2)ncn1.
What is the InChIKey of 2-[1-[6-(2-ethylphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
The InChIKey is QFUNVSAPMCROCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-2-14-5-3-4-6-17(14)30-19-11-18(25-13-26-19)28-9-7-15(8-10-28)29-21-24-12-16(22)20(23)27-21/h3-6,11-13,15H,2,7-10H2,1H3,(H2,23,24,27).
What are the key properties of 2-[1-[6-(2-ethylphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
2-[1-[6-(2-ethylphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine has a molecular weight of 410.45 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(2-ethylphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 25026090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).