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

C20H24F2N8O2 — CID 69265188

IUPAC5-fluoro-4-[(1S)-1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(4-methoxypiperidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine
SMILESCOC1CCN(c2nc(Nc3cc(C)[nH]n3)nc(O[C@@H](C)c3ncc(F)cn3)c2F)CC1
InChIInChI=1S/C20H24F2N8O2/c1-11-8-15(29-28-11)25-20-26-18(30-6-4-14(31-3)5-7-30)16(22)19(27-20)32-12(2)17-23-9-13(21)10-24-17/h8-10,12,14H,4-7H2,1-3H3,(H2,25,26,27,28,29)/t12-/m0/s1
InChIKeyPLJPGCWMCJUSPF-LBPRGKRZSA-N
MW446.46 g/mol
LogP3.08
Rot. Bonds7

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

5-fluoro-4-[(1S)-1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(4-methoxypiperidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine (PubChem CID 69265188) has the molecular formula C20H24F2N8O2 and a molecular weight of 446.46 g/mol. Its IUPAC name is 5-fluoro-4-[(1S)-1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(4-methoxypiperidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-[(1S)-1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(4-methoxypiperidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine
PubChem CID69265188
Molecular FormulaC20H24F2N8O2
Molecular Weight446.46 g/mol
Exact Mass446.20
IUPAC Name5-fluoro-4-[(1S)-1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(4-methoxypiperidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine
SMILESCOC1CCN(c2nc(Nc3cc(C)[nH]n3)nc(O[C@@H](C)c3ncc(F)cn3)c2F)CC1
InChIInChI=1S/C20H24F2N8O2/c1-11-8-15(29-28-11)25-20-26-18(30-6-4-14(31-3)5-7-30)16(22)19(27-20)32-12(2)17-23-9-13(21)10-24-17/h8-10,12,14H,4-7H2,1-3H3,(H2,25,26,27,28,29)/t12-/m0/s1
InChIKeyPLJPGCWMCJUSPF-LBPRGKRZSA-N
XLogP3.08
TPSA113.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[(1S)-1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(4-methoxypiperidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-[(1S)-1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(4-methoxypiperidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine (CID 69265188) is 5-fluoro-4-[(1S)-1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(4-methoxypiperidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-[(1S)-1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(4-methoxypiperidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-[(1S)-1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(4-methoxypiperidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine is COC1CCN(c2nc(Nc3cc(C)[nH]n3)nc(O[C@@H](C)c3ncc(F)cn3)c2F)CC1.
What is the InChIKey of 5-fluoro-4-[(1S)-1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(4-methoxypiperidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is PLJPGCWMCJUSPF-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H24F2N8O2/c1-11-8-15(29-28-11)25-20-26-18(30-6-4-14(31-3)5-7-30)16(22)19(27-20)32-12(2)17-23-9-13(21)10-24-17/h8-10,12,14H,4-7H2,1-3H3,(H2,25,26,27,28,29)/t12-/m0/s1.
What are the key properties of 5-fluoro-4-[(1S)-1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(4-methoxypiperidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine?
5-fluoro-4-[(1S)-1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(4-methoxypiperidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 446.46 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[(1S)-1-(5-fluoropyrimidin-2-yl)ethoxy]-6-(4-methoxypiperidin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 69265188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).