1-[2-[2-(4-methylsulfanylphenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

C26H27F3N6O2S — CID 166713479

IUPAC1-[2-[2-(4-methylsulfanylphenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCSc1ccc(-c2nc(Nc3cc(OC(F)(F)F)ccn3)cc(N3CC4(CCN(C(C)=O)CC4)C3)n2)cc1
InChIInChI=1S/C26H27F3N6O2S/c1-17(36)34-11-8-25(9-12-34)15-35(16-25)23-14-22(31-21-13-19(7-10-30-21)37-26(27,28)29)32-24(33-23)18-3-5-20(38-2)6-4-18/h3-7,10,13-14H,8-9,11-12,15-16H2,1-2H3,(H,30,31,32,33)
InChIKeyNBQUJHCGCLEARS-UHFFFAOYSA-N
MW544.60 g/mol
LogP5.35
Rot. Bonds6

About 1-[2-[2-(4-methylsulfanylphenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

1-[2-[2-(4-methylsulfanylphenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (PubChem CID 166713479) has the molecular formula C26H27F3N6O2S and a molecular weight of 544.60 g/mol. Its IUPAC name is 1-[2-[2-(4-methylsulfanylphenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-(4-methylsulfanylphenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
PubChem CID166713479
Molecular FormulaC26H27F3N6O2S
Molecular Weight544.60 g/mol
Exact Mass544.19
IUPAC Name1-[2-[2-(4-methylsulfanylphenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCSc1ccc(-c2nc(Nc3cc(OC(F)(F)F)ccn3)cc(N3CC4(CCN(C(C)=O)CC4)C3)n2)cc1
InChIInChI=1S/C26H27F3N6O2S/c1-17(36)34-11-8-25(9-12-34)15-35(16-25)23-14-22(31-21-13-19(7-10-30-21)37-26(27,28)29)32-24(33-23)18-3-5-20(38-2)6-4-18/h3-7,10,13-14H,8-9,11-12,15-16H2,1-2H3,(H,30,31,32,33)
InChIKeyNBQUJHCGCLEARS-UHFFFAOYSA-N
XLogP5.35
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[2-(4-methylsulfanylphenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-methylsulfanylphenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The IUPAC name of 1-[2-[2-(4-methylsulfanylphenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (CID 166713479) is 1-[2-[2-(4-methylsulfanylphenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.
What is the SMILES notation for 1-[2-[2-(4-methylsulfanylphenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The canonical SMILES for 1-[2-[2-(4-methylsulfanylphenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is CSc1ccc(-c2nc(Nc3cc(OC(F)(F)F)ccn3)cc(N3CC4(CCN(C(C)=O)CC4)C3)n2)cc1.
What is the InChIKey of 1-[2-[2-(4-methylsulfanylphenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The InChIKey is NBQUJHCGCLEARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2S/c1-17(36)34-11-8-25(9-12-34)15-35(16-25)23-14-22(31-21-13-19(7-10-30-21)37-26(27,28)29)32-24(33-23)18-3-5-20(38-2)6-4-18/h3-7,10,13-14H,8-9,11-12,15-16H2,1-2H3,(H,30,31,32,33).
What are the key properties of 1-[2-[2-(4-methylsulfanylphenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
1-[2-[2-(4-methylsulfanylphenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone has a molecular weight of 544.60 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-methylsulfanylphenyl)-6-[[4-(trifluoromethoxy)-2-pyridinyl]amino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is sourced from PubChem (CID 166713479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).