5-fluoro-4-[1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(3-methoxyazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine

C18H20F2N8O2 — CID 25102920

IUPAC5-fluoro-4-[1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(3-methoxyazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine
SMILESCOC1CN(c2nc(Nc3cc(C)[nH]n3)nc(OC(C)c3ncc(F)cn3)c2F)C1
InChIInChI=1S/C18H20F2N8O2/c1-9-4-13(27-26-9)23-18-24-16(28-7-12(8-28)29-3)14(20)17(25-18)30-10(2)15-21-5-11(19)6-22-15/h4-6,10,12H,7-8H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyVLZZZSHNHIZBQJ-UHFFFAOYSA-N
MW418.41 g/mol
LogP2.29
Rot. Bonds7

About 5-fluoro-4-[1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(3-methoxyazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine

5-fluoro-4-[1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(3-methoxyazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine (PubChem CID 25102920) has the molecular formula C18H20F2N8O2 and a molecular weight of 418.41 g/mol. Its IUPAC name is 5-fluoro-4-[1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(3-methoxyazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-[1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(3-methoxyazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine
PubChem CID25102920
Molecular FormulaC18H20F2N8O2
Molecular Weight418.41 g/mol
Exact Mass418.17
IUPAC Name5-fluoro-4-[1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(3-methoxyazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine
SMILESCOC1CN(c2nc(Nc3cc(C)[nH]n3)nc(OC(C)c3ncc(F)cn3)c2F)C1
InChIInChI=1S/C18H20F2N8O2/c1-9-4-13(27-26-9)23-18-24-16(28-7-12(8-28)29-3)14(20)17(25-18)30-10(2)15-21-5-11(19)6-22-15/h4-6,10,12H,7-8H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyVLZZZSHNHIZBQJ-UHFFFAOYSA-N
XLogP2.29
TPSA113.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(3-methoxyazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-[1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(3-methoxyazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine (CID 25102920) is 5-fluoro-4-[1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(3-methoxyazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-[1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(3-methoxyazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-[1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(3-methoxyazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine is COC1CN(c2nc(Nc3cc(C)[nH]n3)nc(OC(C)c3ncc(F)cn3)c2F)C1.
What is the InChIKey of 5-fluoro-4-[1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(3-methoxyazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is VLZZZSHNHIZBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N8O2/c1-9-4-13(27-26-9)23-18-24-16(28-7-12(8-28)29-3)14(20)17(25-18)30-10(2)15-21-5-11(19)6-22-15/h4-6,10,12H,7-8H2,1-3H3,(H2,23,24,25,26,27).
What are the key properties of 5-fluoro-4-[1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(3-methoxyazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine?
5-fluoro-4-[1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(3-methoxyazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 418.41 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(3-methoxyazetidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 25102920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).