5-fluoro-2-[1-[6-(3-methoxyphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine

C20H21FN6O3 — CID 25026690

IUPAC5-fluoro-2-[1-[6-(3-methoxyphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine
SMILESCOc1cccc(Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c1
InChIInChI=1S/C20H21FN6O3/c1-28-14-3-2-4-15(9-14)29-18-10-17(24-12-25-18)27-7-5-13(6-8-27)30-20-23-11-16(21)19(22)26-20/h2-4,9-13H,5-8H2,1H3,(H2,22,23,26)
InChIKeyDEKRTLNHJYBYMD-UHFFFAOYSA-N
MW412.43 g/mol
LogP2.84
Rot. Bonds6

About 5-fluoro-2-[1-[6-(3-methoxyphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine

5-fluoro-2-[1-[6-(3-methoxyphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine (PubChem CID 25026690) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 g/mol. Its IUPAC name is 5-fluoro-2-[1-[6-(3-methoxyphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-[1-[6-(3-methoxyphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine
PubChem CID25026690
Molecular FormulaC20H21FN6O3
Molecular Weight412.43 g/mol
Exact Mass412.17
IUPAC Name5-fluoro-2-[1-[6-(3-methoxyphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine
SMILESCOc1cccc(Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c1
InChIInChI=1S/C20H21FN6O3/c1-28-14-3-2-4-15(9-14)29-18-10-17(24-12-25-18)27-7-5-13(6-8-27)30-20-23-11-16(21)19(22)26-20/h2-4,9-13H,5-8H2,1H3,(H2,22,23,26)
InChIKeyDEKRTLNHJYBYMD-UHFFFAOYSA-N
XLogP2.84
TPSA108.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-[6-(3-methoxyphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine?
The IUPAC name of 5-fluoro-2-[1-[6-(3-methoxyphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine (CID 25026690) is 5-fluoro-2-[1-[6-(3-methoxyphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-2-[1-[6-(3-methoxyphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine?
The canonical SMILES for 5-fluoro-2-[1-[6-(3-methoxyphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine is COc1cccc(Oc2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c1.
What is the InChIKey of 5-fluoro-2-[1-[6-(3-methoxyphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine?
The InChIKey is DEKRTLNHJYBYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3/c1-28-14-3-2-4-15(9-14)29-18-10-17(24-12-25-18)27-7-5-13(6-8-27)30-20-23-11-16(21)19(22)26-20/h2-4,9-13H,5-8H2,1H3,(H2,22,23,26).
What are the key properties of 5-fluoro-2-[1-[6-(3-methoxyphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine?
5-fluoro-2-[1-[6-(3-methoxyphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine has a molecular weight of 412.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-[6-(3-methoxyphenoxy)pyrimidin-4-yl]piperidin-4-yl]oxypyrimidin-4-amine is sourced from PubChem (CID 25026690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).