dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane

C22H23F3N8OS — CID 148757797

IUPACdimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane
SMILESCS(C)(=O)=NC1CC(C2=CCN=C2)CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C22H23F3N8OS/c1-35(2,34)31-16-7-15(14-3-5-26-8-14)11-32(12-16)19-4-6-27-21(30-19)17-9-29-20-10-28-18(13-33(17)20)22(23,24)25/h3-4,6,8-10,13,15-16H,5,7,11-12H2,1-2H3
InChIKeyOFYGSZNTRMULGL-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.14
Rot. Bonds4

About dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane

dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane (PubChem CID 148757797) has the molecular formula C22H23F3N8OS and a molecular weight of 504.54 g/mol. Its IUPAC name is dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane.

Molecular Properties

Compound Namedimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane
PubChem CID148757797
Molecular FormulaC22H23F3N8OS
Molecular Weight504.54 g/mol
Exact Mass504.17
IUPAC Namedimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane
SMILESCS(C)(=O)=NC1CC(C2=CCN=C2)CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C22H23F3N8OS/c1-35(2,34)31-16-7-15(14-3-5-26-8-14)11-32(12-16)19-4-6-27-21(30-19)17-9-29-20-10-28-18(13-33(17)20)22(23,24)25/h3-4,6,8-10,13,15-16H,5,7,11-12H2,1-2H3
InChIKeyOFYGSZNTRMULGL-UHFFFAOYSA-N
XLogP3.14
TPSA101.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[4-[3-methoxy-5-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 157105084
dimethyl-[(3S,5R)-5-(3-methylpyrazolidin-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-oxo-λ6-sulfane
CID 155922302
3-[4-[4-ethyl-2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 159637451
3-[4-[(3R,5S)-3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpiperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine-6-sulfonamide
CID 139344353
[(3S,5R)-1-[2-(6-cyclopropyl-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane
CID 139350665
3-[4-(7-methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343656
3-[4-[3-(methylsulfonylmethyl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139359173
3-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139358816
6-(trifluoromethyl)-3-[4-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine
CID 139358679
[(3R,5S)-1-[2-[6-(cyclopropylmethylsulfonyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-5-methylpiperidin-3-yl]imino-dimethyl-oxo-λ6-sulfane
CID 160562254
tris([1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,5-dimethylpiperidin-3-yl]methyl-imino-methyl-oxo-λ6-sulfane);bis(3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine)
CID 161338536
3-[4-(3-pyrimidin-2-ylpiperidin-1-yl)pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139357815

Frequently Asked Questions

What is the IUPAC name of dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane?
The IUPAC name of dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane (CID 148757797) is dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane.
What is the SMILES notation for dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane?
The canonical SMILES for dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane is CS(C)(=O)=NC1CC(C2=CCN=C2)CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.
What is the InChIKey of dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane?
The InChIKey is OFYGSZNTRMULGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N8OS/c1-35(2,34)31-16-7-15(14-3-5-26-8-14)11-32(12-16)19-4-6-27-21(30-19)17-9-29-20-10-28-18(13-33(17)20)22(23,24)25/h3-4,6,8-10,13,15-16H,5,7,11-12H2,1-2H3.
What are the key properties of dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane?
dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane has a molecular weight of 504.54 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-oxo-[5-(2H-pyrrol-4-yl)-1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]imino-λ6-sulfane is sourced from PubChem (CID 148757797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).