2-(2-fluorophenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone

C20H21FN6O2 — CID 122344765

IUPAC2-(2-fluorophenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1ccn(-c2cc(N3CCN(C(=O)COc4ccccc4F)CC3)ncn2)n1
InChIInChI=1S/C20H21FN6O2/c1-15-6-7-27(24-15)19-12-18(22-14-23-19)25-8-10-26(11-9-25)20(28)13-29-17-5-3-2-4-16(17)21/h2-7,12,14H,8-11,13H2,1H3
InChIKeyXYROEEAMWOAYIG-UHFFFAOYSA-N
MW396.43 g/mol
LogP1.84
Rot. Bonds5

About 2-(2-fluorophenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(2-fluorophenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 122344765) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID122344765
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name2-(2-fluorophenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCc1ccn(-c2cc(N3CCN(C(=O)COc4ccccc4F)CC3)ncn2)n1
InChIInChI=1S/C20H21FN6O2/c1-15-6-7-27(24-15)19-12-18(22-14-23-19)25-8-10-26(11-9-25)20(28)13-29-17-5-3-2-4-16(17)21/h2-7,12,14H,8-11,13H2,1H3
InChIKeyXYROEEAMWOAYIG-UHFFFAOYSA-N
XLogP1.84
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-fluorophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703320
N-(2,6-difluorophenyl)-4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 122344725
2-(2-fluorophenoxy)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122339473
N-[2-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 70703115
2-(2-fluorophenoxy)-1-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122334635
(2-methylphenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704010
2-(4-fluorophenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122345870
2,2-dimethyl-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 70704009
2-(1-methylindol-3-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122344850
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122344810
(4-chlorophenyl)-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 56923029
2-(2-fluorophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110756055

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 122344765) is 2-(2-fluorophenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone is Cc1ccn(-c2cc(N3CCN(C(=O)COc4ccccc4F)CC3)ncn2)n1.
What is the InChIKey of 2-(2-fluorophenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is XYROEEAMWOAYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-15-6-7-27(24-15)19-12-18(22-14-23-19)25-8-10-26(11-9-25)20(28)13-29-17-5-3-2-4-16(17)21/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 2-(2-fluorophenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(2-fluorophenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 396.43 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)-1-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122344765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).