2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine

C21H20F4N6O2 — CID 59744068

IUPAC2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine
SMILESCOc1ccc(C(F)(F)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c(F)c1
InChIInChI=1S/C21H20F4N6O2/c1-32-13-2-3-14(15(22)8-13)21(24,25)17-9-18(29-11-28-17)31-6-4-12(5-7-31)33-20-27-10-16(23)19(26)30-20/h2-3,8-12H,4-7H2,1H3,(H2,26,27,30)
InChIKeyMEBZOZUKOIXORO-UHFFFAOYSA-N
MW464.42 g/mol
LogP3.32
Rot. Bonds6

About 2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine

2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine (PubChem CID 59744068) has the molecular formula C21H20F4N6O2 and a molecular weight of 464.42 g/mol. Its IUPAC name is 2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine
PubChem CID59744068
Molecular FormulaC21H20F4N6O2
Molecular Weight464.42 g/mol
Exact Mass464.16
IUPAC Name2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine
SMILESCOc1ccc(C(F)(F)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c(F)c1
InChIInChI=1S/C21H20F4N6O2/c1-32-13-2-3-14(15(22)8-13)21(24,25)17-9-18(29-11-28-17)31-6-4-12(5-7-31)33-20-27-10-16(23)19(26)30-20/h2-3,8-12H,4-7H2,1H3,(H2,26,27,30)
InChIKeyMEBZOZUKOIXORO-UHFFFAOYSA-N
XLogP3.32
TPSA99.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine (CID 59744068) is 2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine is COc1ccc(C(F)(F)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c(F)c1.
What is the InChIKey of 2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
The InChIKey is MEBZOZUKOIXORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O2/c1-32-13-2-3-14(15(22)8-13)21(24,25)17-9-18(29-11-28-17)31-6-4-12(5-7-31)33-20-27-10-16(23)19(26)30-20/h2-3,8-12H,4-7H2,1H3,(H2,26,27,30).
What are the key properties of 2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine?
2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine has a molecular weight of 464.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[difluoro-(2-fluoro-4-methoxyphenyl)methyl]pyrimidin-4-yl]piperidin-4-yl]oxy-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 59744068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).