1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-4-methylpiperidin-4-ol

C20H24F2N8O2 — CID 25104724

IUPAC1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-4-methylpiperidin-4-ol
SMILESCc1cc(Nc2nc(OC(C)c3ncc(F)cn3)c(F)c(N3CCC(C)(O)CC3)n2)n[nH]1
InChIInChI=1S/C20H24F2N8O2/c1-11-8-14(29-28-11)25-19-26-17(30-6-4-20(3,31)5-7-30)15(22)18(27-19)32-12(2)16-23-9-13(21)10-24-16/h8-10,12,31H,4-7H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyZIJMTMBOXTZVGQ-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.81
Rot. Bonds6

About 1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-4-methylpiperidin-4-ol

1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-4-methylpiperidin-4-ol (PubChem CID 25104724) has the molecular formula C20H24F2N8O2 and a molecular weight of 446.46 g/mol. Its IUPAC name is 1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-4-methylpiperidin-4-ol
PubChem CID25104724
Molecular FormulaC20H24F2N8O2
Molecular Weight446.46 g/mol
Exact Mass446.20
IUPAC Name1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-4-methylpiperidin-4-ol
SMILESCc1cc(Nc2nc(OC(C)c3ncc(F)cn3)c(F)c(N3CCC(C)(O)CC3)n2)n[nH]1
InChIInChI=1S/C20H24F2N8O2/c1-11-8-14(29-28-11)25-19-26-17(30-6-4-20(3,31)5-7-30)15(22)18(27-19)32-12(2)16-23-9-13(21)10-24-16/h8-10,12,31H,4-7H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyZIJMTMBOXTZVGQ-UHFFFAOYSA-N
XLogP2.81
TPSA124.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-4-methylpiperidin-4-ol (CID 25104724) is 1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-4-methylpiperidin-4-ol is Cc1cc(Nc2nc(OC(C)c3ncc(F)cn3)c(F)c(N3CCC(C)(O)CC3)n2)n[nH]1.
What is the InChIKey of 1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-4-methylpiperidin-4-ol?
The InChIKey is ZIJMTMBOXTZVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N8O2/c1-11-8-14(29-28-11)25-19-26-17(30-6-4-20(3,31)5-7-30)15(22)18(27-19)32-12(2)16-23-9-13(21)10-24-16/h8-10,12,31H,4-7H2,1-3H3,(H2,25,26,27,28,29).
What are the key properties of 1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-4-methylpiperidin-4-ol?
1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-4-methylpiperidin-4-ol has a molecular weight of 446.46 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-6-[1-(5-fluoropyrimidin-2-yl)ethoxy]-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 25104724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).