2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone

C21H21FN6O — CID 95837862

IUPAC2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCCC[C@H]1c1ccnc(Nc2cnccn2)n1
InChIInChI=1S/C21H21FN6O/c22-16-6-4-15(5-7-16)13-20(29)28-12-2-1-3-18(28)17-8-9-25-21(26-17)27-19-14-23-10-11-24-19/h4-11,14,18H,1-3,12-13H2,(H,24,25,26,27)/t18-/m0/s1
InChIKeyWOFLEHMNKSGZFM-SFHVURJKSA-N
MW392.44 g/mol
LogP3.45
Rot. Bonds5

About 2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone

2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 95837862) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID95837862
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCCC[C@H]1c1ccnc(Nc2cnccn2)n1
InChIInChI=1S/C21H21FN6O/c22-16-6-4-15(5-7-16)13-20(29)28-12-2-1-3-18(28)17-8-9-25-21(26-17)27-19-14-23-10-11-24-19/h4-11,14,18H,1-3,12-13H2,(H,24,25,26,27)/t18-/m0/s1
InChIKeyWOFLEHMNKSGZFM-SFHVURJKSA-N
XLogP3.45
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95837864
2-phenoxy-1-[(2R)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95837637
4-phenyl-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 95838014
4-[[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methyl]phenol
CID 95837810
N-pyrazin-2-yl-4-[(2S)-1-pyrimidin-2-ylpiperidin-2-yl]pyrimidin-2-amine
CID 95837886
cyclopentyl-[2-[2-(pyridin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110267387
2-hydroxy-1-[(2R)-2-[6-(pyrazin-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 95835385
cyclopentyl-[3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 118740278
3-(4-methoxyphenyl)-1-[2-[2-(pyrimidin-5-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 110267356
2-(4-fluorophenyl)-1-[(2S)-2-(7-methylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]ethanone
CID 124972625
(4-fluorophenyl)-[2-[2-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 110267180
2-(4-fluorophenyl)-1-[2-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 110254606

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 95837862) is 2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone is O=C(Cc1ccc(F)cc1)N1CCCC[C@H]1c1ccnc(Nc2cnccn2)n1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is WOFLEHMNKSGZFM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21FN6O/c22-16-6-4-15(5-7-16)13-20(29)28-12-2-1-3-18(28)17-8-9-25-21(26-17)27-19-14-23-10-11-24-19/h4-11,14,18H,1-3,12-13H2,(H,24,25,26,27)/t18-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 392.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[(2S)-2-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95837862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).