2-(2,6-difluorophenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone

C22H24F2N6O2S — CID 158140685

IUPAC2-(2,6-difluorophenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone
SMILESCc1nc(Nc2ncc(C(=O)Cc3c(F)cccc3F)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C22H24F2N6O2S/c1-14-26-20(12-21(27-14)30-7-5-29(6-8-30)9-10-31)28-22-25-13-19(33-22)18(32)11-15-16(23)3-2-4-17(15)24/h2-4,12-13,31H,5-11H2,1H3,(H,25,26,27,28)
InChIKeyFTXARTVIZMNURI-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.80
Rot. Bonds8

About 2-(2,6-difluorophenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone

2-(2,6-difluorophenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone (PubChem CID 158140685) has the molecular formula C22H24F2N6O2S and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone
PubChem CID158140685
Molecular FormulaC22H24F2N6O2S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC Name2-(2,6-difluorophenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone
SMILESCc1nc(Nc2ncc(C(=O)Cc3c(F)cccc3F)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C22H24F2N6O2S/c1-14-26-20(12-21(27-14)30-7-5-29(6-8-30)9-10-31)28-22-25-13-19(33-22)18(32)11-15-16(23)3-2-4-17(15)24/h2-4,12-13,31H,5-11H2,1H3,(H,25,26,27,28)
InChIKeyFTXARTVIZMNURI-UHFFFAOYSA-N
XLogP2.80
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(2,6-difluorophenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone (CID 158140685) is 2-(2,6-difluorophenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone is Cc1nc(Nc2ncc(C(=O)Cc3c(F)cccc3F)s2)cc(N2CCN(CCO)CC2)n1.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone?
The InChIKey is FTXARTVIZMNURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O2S/c1-14-26-20(12-21(27-14)30-7-5-29(6-8-30)9-10-31)28-22-25-13-19(33-22)18(32)11-15-16(23)3-2-4-17(15)24/h2-4,12-13,31H,5-11H2,1H3,(H,25,26,27,28).
What are the key properties of 2-(2,6-difluorophenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone?
2-(2,6-difluorophenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone has a molecular weight of 474.54 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 158140685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).