2-(4-fluorophenoxy)-1-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone

C21H21FN6O2 — CID 122349079

IUPAC2-(4-fluorophenoxy)-1-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCN(c2cc(Nc3ccccn3)ncn2)CC1
InChIInChI=1S/C21H21FN6O2/c22-16-4-6-17(7-5-16)30-14-21(29)28-11-9-27(10-12-28)20-13-19(24-15-25-20)26-18-3-1-2-8-23-18/h1-8,13,15H,9-12,14H2,(H,23,24,25,26)
InChIKeyDCOMKISVDFBGNY-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.48
Rot. Bonds6

About 2-(4-fluorophenoxy)-1-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(4-fluorophenoxy)-1-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 122349079) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID122349079
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name2-(4-fluorophenoxy)-1-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCN(c2cc(Nc3ccccn3)ncn2)CC1
InChIInChI=1S/C21H21FN6O2/c22-16-4-6-17(7-5-16)30-14-21(29)28-11-9-27(10-12-28)20-13-19(24-15-25-20)26-18-3-1-2-8-23-18/h1-8,13,15H,9-12,14H2,(H,23,24,25,26)
InChIKeyDCOMKISVDFBGNY-UHFFFAOYSA-N
XLogP2.48
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-methylphenoxy)-1-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349075
2-(4-methoxyphenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349495
1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 122349377
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122349110
(2-fluorophenyl)-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348922
2-ethyl-1-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 122348904
2-(4-fluorophenoxy)-1-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122338730
N-(2-methoxyphenyl)-4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 122348977
(4-iodophenyl)-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122349291
1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 122350326
3-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122349108
(3-methylphenyl)-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348910

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 122349079) is 2-(4-fluorophenoxy)-1-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone is O=C(COc1ccc(F)cc1)N1CCN(c2cc(Nc3ccccn3)ncn2)CC1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is DCOMKISVDFBGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c22-16-4-6-17(7-5-16)30-14-21(29)28-11-9-27(10-12-28)20-13-19(24-15-25-20)26-18-3-1-2-8-23-18/h1-8,13,15H,9-12,14H2,(H,23,24,25,26).
What are the key properties of 2-(4-fluorophenoxy)-1-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
2-(4-fluorophenoxy)-1-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 408.44 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122349079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).