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)

C102H117F12N37O3S3 — CID 161338536

IUPACtris([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)
SMILESCC1CN(c2nccc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C(C)C(C2=CCN=C2)N1.CC1CN(c2nccc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C(C)C(C2=CCN=C2)N1.[H]N=S(C)(=O)CC1CC(C)CN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1C.[H]N=S(C)(=O)CC1CC(C)CN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1C.[H]N=S(C)(=O)CC1CC(C)CN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1C
InChIInChI=1S/2C21H21F3N8.3C20H25F2N7OS/c2*1-12-10-31(13(2)19(29-12)14-3-5-25-7-14)20-26-6-4-15(30-20)16-8-28-18-9-27-17(11-32(16)18)21(22,23)24;3*1-12-6-14(11-31(3,23)30)13(2)28(9-12)17-4-5-24-20(27-17)16-7-26-18-8-25-15(19(21)22)10-29(16)18/h2*3-4,6-9,11-13,19,29H,5,10H2,1-2H3;3*4-5,7-8,10,12-14,19,23H,6,9,11H2,1-3H3
InChIKeyVMJAMQJQYGTXPQ-UHFFFAOYSA-N
MW2233.49 g/mol
LogP16.50
Rot. Bonds21

About 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)

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) (PubChem CID 161338536) has the molecular formula C102H117F12N37O3S3 and a molecular weight of 2233.49 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Nametris([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)
PubChem CID161338536
Molecular FormulaC102H117F12N37O3S3
Molecular Weight2233.49 g/mol
Exact Mass2231.91
IUPAC Nametris([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)
SMILESCC1CN(c2nccc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C(C)C(C2=CCN=C2)N1.CC1CN(c2nccc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C(C)C(C2=CCN=C2)N1.[H]N=S(C)(=O)CC1CC(C)CN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1C.[H]N=S(C)(=O)CC1CC(C)CN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1C.[H]N=S(C)(=O)CC1CC(C)CN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1C
InChIInChI=1S/2C21H21F3N8.3C20H25F2N7OS/c2*1-12-10-31(13(2)19(29-12)14-3-5-25-7-14)20-26-6-4-15(30-20)16-8-28-18-9-27-17(11-32(16)18)21(22,23)24;3*1-12-6-14(11-31(3,23)30)13(2)28(9-12)17-4-5-24-20(27-17)16-7-26-18-8-25-15(19(21)22)10-29(16)18/h2*3-4,6-9,11-13,19,29H,5,10H2,1-2H3;3*4-5,7-8,10,12-14,19,23H,6,9,11H2,1-3H3
InChIKeyVMJAMQJQYGTXPQ-UHFFFAOYSA-N
XLogP16.50
TPSA467.59 Ų
H-Bond Donors5
H-Bond Acceptors40
Rotatable Bonds21
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002233.49
LogP ≤ 516.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1040

Analyze 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) with MolForge

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Related Compounds

N-[6-(2,4-difluorophenyl)-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]-3-[4-[3-[2-(2,4-difluorophenyl)-6-(propylsulfonylamino)-4-pyridinyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]propane-1-sulfonamide
CID 156047652
tris(3-[4-[3-dimethylphosphoryl-5-(2H-pyrrol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine);3-[4-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;3-[4-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 157217241
2-(3-Ethylsulfonyl-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-3,6-dimethylimidazo[4,5-c]pyridine;2-(3-ethylsulfonyl-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-3,6-dimethylimidazo[4,5-c]pyridine;2-(3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-3,6-dimethylimidazo[4,5-b]pyridine;2-(3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-3,6-dimethylimidazo[4,5-c]pyridine;2-[3-ethylsulfonyl-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-3,6-dimethylimidazo[4,5-b]pyridine;2-[3-ethylsulfonyl-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-3,6-dimethylimidazo[4,5-c]pyridine
CID 157319668
[1-[6-[6-(Difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5,5-difluoro-2-methylpiperidin-3-yl]methanol;1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoropiperidin-3-amine;4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1-imino-1,4-thiazinane 1-oxide;1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperidin-3-amine;1-[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]ethanamine;[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanamine
CID 157353946
Bis(6-(difluoromethyl)-3-[6-[4,4-difluoro-3-(methylsulfonylmethyl)piperidin-1-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine);[3-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]phenyl]imino-dimethyl-oxo-lambda6-sulfane;[3-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]phenyl]methylimino-dimethyl-oxo-lambda6-sulfane;[3-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]phenyl]methyl-imino-methyl-oxo-lambda6-sulfane
CID 157927147
bis(6-bromo-3-[2-[2,5-dimethyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyrazine);bis(6-bromo-3-[4-[4-ethyl-2-methyl-3-(2H-pyrrol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine);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-lambda6-sulfane
CID 158073936
6-(2-ethyl-6-fluoroimidazo[4,5-b]pyridin-1-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-ethylimidazo[4,5-c]pyridin-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(2-ethyl-5-methylimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(6-fluoro-2-methylimidazo[4,5-b]pyridin-1-yl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(8-methylpurin-7-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 158393714
8-[2-[(2R,6R)-2,6-dimethylpiperazin-1-yl]ethyl]-4,12-dimethyl-3,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene;8-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
CID 158459188
N-[[1-cyclopropyl-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-yl]methyl]methanesulfonamide;N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide;[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1-methylpiperazin-2-yl]methanesulfonamide;N-[1-[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperazin-2-yl]ethyl]methanesulfonamide;N-[[3-methyl-4-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperazin-2-yl]methyl]methanesulfonamide
CID 158614976
1-[4-[2-[6-(1,1-difluoroethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;(3S)-4-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-3-methylmorpholine;[3-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]phenyl]-imino-methyl-oxo-lambda6-sulfane;4-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,4-thiazinane 1-oxide;6-(difluoromethyl)-3-[4-(3-pyridin-2-ylpyrrolidin-1-yl)pyrimidin-2-yl]imidazo[1,2-a]pyrazine
CID 158754320
2-Bromo-5-pyridin-3-yl-1,3,4-thiadiazole;methane;2-piperidin-3-yl-1,3,4-thiadiazole;2-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]-1,3,4-thiadiazole
CID 159140144
6-[2-(3,5-Difluorophenyl)-3-pyridinyl]imidazo[1,2-a]pyridine;6-[2-(2-fluoro-5-methylphenyl)-3-pyridinyl]imidazo[1,2-a]pyridine;6-[2-(3-fluorophenyl)-3-pyridinyl]imidazo[1,2-a]pyridine;3-(3-imidazo[1,2-a]pyridin-6-yl-2-pyridinyl)aniline;6-[2-[3-(methylsulfonylmethyl)phenyl]-3-pyridinyl]imidazo[1,2-a]pyridine;6-[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]imidazo[1,2-a]pyridine
CID 159170647

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC1CN(c2nccc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C(C)C(C2=CCN=C2)N1.CC1CN(c2nccc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C(C)C(C2=CCN=C2)N1.[H]N=S(C)(=O)CC1CC(C)CN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1C.[H]N=S(C)(=O)CC1CC(C)CN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1C.[H]N=S(C)(=O)CC1CC(C)CN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1C.
What is the InChIKey of 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)?
The InChIKey is VMJAMQJQYGTXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H21F3N8.3C20H25F2N7OS/c2*1-12-10-31(13(2)19(29-12)14-3-5-25-7-14)20-26-6-4-15(30-20)16-8-28-18-9-27-17(11-32(16)18)21(22,23)24;3*1-12-6-14(11-31(3,23)30)13(2)28(9-12)17-4-5-24-20(27-17)16-7-26-18-8-25-15(19(21)22)10-29(16)18/h2*3-4,6-9,11-13,19,29H,5,10H2,1-2H3;3*4-5,7-8,10,12-14,19,23H,6,9,11H2,1-3H3.
What are the key properties of 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)?
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) has a molecular weight of 2233.49 g/mol, XLogP of 16.50, 21 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 161338536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).