1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone

C21H23FN6O2 — CID 155203801

IUPAC1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(Nc3ncc(C)c(-c4ccc(O)c(F)c4)n3)cn2)CC1
InChIInChI=1S/C21H23FN6O2/c1-13-10-23-21(26-20(13)15-3-4-19(30)18(22)9-15)25-16-11-24-28(12-16)17-5-7-27(8-6-17)14(2)29/h3-4,9-12,17,30H,5-8H2,1-2H3,(H,23,25,26)
InChIKeyQVQAOMMALLBERS-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.42
Rot. Bonds4

About 1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone

1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 155203801) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID155203801
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(Nc3ncc(C)c(-c4ccc(O)c(F)c4)n3)cn2)CC1
InChIInChI=1S/C21H23FN6O2/c1-13-10-23-21(26-20(13)15-3-4-19(30)18(22)9-15)25-16-11-24-28(12-16)17-5-7-27(8-6-17)14(2)29/h3-4,9-12,17,30H,5-8H2,1-2H3,(H,23,25,26)
InChIKeyQVQAOMMALLBERS-UHFFFAOYSA-N
XLogP3.42
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 155203801) is 1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(Nc3ncc(C)c(-c4ccc(O)c(F)c4)n3)cn2)CC1.
What is the InChIKey of 1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is QVQAOMMALLBERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-13-10-23-21(26-20(13)15-3-4-19(30)18(22)9-15)25-16-11-24-28(12-16)17-5-7-27(8-6-17)14(2)29/h3-4,9-12,17,30H,5-8H2,1-2H3,(H,23,25,26).
What are the key properties of 1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 410.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 155203801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).