7-(1H-isoindol-4-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine;2-[1-[[8-(1H-isoindol-4-yl)-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol;3-[(4-methylpiperazin-1-yl)methyl]-8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazine;2-[1-[[8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol

C104H138N26O8S3 — CID 157323016

IUPAC7-(1H-isoindol-4-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine;2-[1-[[8-(1H-isoindol-4-yl)-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol;3-[(4-methylpiperazin-1-yl)methyl]-8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazine;2-[1-[[8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCC(C)(O)C1CCN(Cc2cnc3c(-c4cccc5c4C=NC5)nc(N4CCCCC4)cn23)CC1.CC(C)(O)C1CCN(Cc2cnc3c(-c4cncc(CS(C)(=O)=O)c4)nc(N4CCCCC4)cn23)CC1.CN1CCN(Cc2cnc3c(-c4cncc(CS(C)(=O)=O)c4)nc(N4CCCCC4)cn23)CC1.CS(=O)(=O)N1CCN(Cc2cnn3c(-c4cccc5c4C=NC5)cc(N4CCCCC4)nc23)CC1
InChIInChI=1S/C28H36N6O.C27H38N6O3S.C25H31N7O2S.C24H33N7O2S/c1-28(2,35)21-9-13-32(14-10-21)18-22-16-30-27-26(23-8-6-7-20-15-29-17-24(20)23)31-25(19-34(22)27)33-11-4-3-5-12-33;1-27(2,34)22-7-11-31(12-8-22)17-23-16-29-26-25(21-13-20(14-28-15-21)19-37(3,35)36)30-24(18-33(23)26)32-9-5-4-6-10-32;1-35(33,34)31-12-10-29(11-13-31)18-20-16-27-32-23(21-7-5-6-19-15-26-17-22(19)21)14-24(28-25(20)32)30-8-3-2-4-9-30;1-28-8-10-29(11-9-28)16-21-15-26-24-23(20-12-19(13-25-14-20)18-34(2,32)33)27-22(17-31(21)24)30-6-4-3-5-7-30/h6-8,16-17,19,21,35H,3-5,9-15,18H2,1-2H3;13-16,18,22,34H,4-12,17,19H2,1-3H3;5-7,14,16-17H,2-4,8-13,15,18H2,1H3;12-15,17H,3-11,16,18H2,1-2H3
InChIKeyBEJVVTDNOCCHRE-UHFFFAOYSA-N
MW1976.62 g/mol
LogP12.08
Rot. Bonds23

About 7-(1H-isoindol-4-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine;2-[1-[[8-(1H-isoindol-4-yl)-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol;3-[(4-methylpiperazin-1-yl)methyl]-8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazine;2-[1-[[8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol

7-(1H-isoindol-4-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine;2-[1-[[8-(1H-isoindol-4-yl)-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol;3-[(4-methylpiperazin-1-yl)methyl]-8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazine;2-[1-[[8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 157323016) has the molecular formula C104H138N26O8S3 and a molecular weight of 1976.62 g/mol. Its IUPAC name is 7-(1H-isoindol-4-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine;2-[1-[[8-(1H-isoindol-4-yl)-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol;3-[(4-methylpiperazin-1-yl)methyl]-8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazine;2-[1-[[8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name7-(1H-isoindol-4-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine;2-[1-[[8-(1H-isoindol-4-yl)-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol;3-[(4-methylpiperazin-1-yl)methyl]-8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazine;2-[1-[[8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol
PubChem CID157323016
Molecular FormulaC104H138N26O8S3
Molecular Weight1976.62 g/mol
Exact Mass1975.04
IUPAC Name7-(1H-isoindol-4-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine;2-[1-[[8-(1H-isoindol-4-yl)-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol;3-[(4-methylpiperazin-1-yl)methyl]-8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazine;2-[1-[[8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol
SMILESCC(C)(O)C1CCN(Cc2cnc3c(-c4cccc5c4C=NC5)nc(N4CCCCC4)cn23)CC1.CC(C)(O)C1CCN(Cc2cnc3c(-c4cncc(CS(C)(=O)=O)c4)nc(N4CCCCC4)cn23)CC1.CN1CCN(Cc2cnc3c(-c4cncc(CS(C)(=O)=O)c4)nc(N4CCCCC4)cn23)CC1.CS(=O)(=O)N1CCN(Cc2cnn3c(-c4cccc5c4C=NC5)cc(N4CCCCC4)nc23)CC1
InChIInChI=1S/C28H36N6O.C27H38N6O3S.C25H31N7O2S.C24H33N7O2S/c1-28(2,35)21-9-13-32(14-10-21)18-22-16-30-27-26(23-8-6-7-20-15-29-17-24(20)23)31-25(19-34(22)27)33-11-4-3-5-12-33;1-27(2,34)22-7-11-31(12-8-22)17-23-16-29-26-25(21-13-20(14-28-15-21)19-37(3,35)36)30-24(18-33(23)26)32-9-5-4-6-10-32;1-35(33,34)31-12-10-29(11-13-31)18-20-16-27-32-23(21-7-5-6-19-15-26-17-22(19)21)14-24(28-25(20)32)30-8-3-2-4-9-30;1-28-8-10-29(11-9-28)16-21-15-26-24-23(20-12-19(13-25-14-20)18-34(2,32)33)27-22(17-31(21)24)30-6-4-3-5-7-30/h6-8,16-17,19,21,35H,3-5,9-15,18H2,1-2H3;13-16,18,22,34H,4-12,17,19H2,1-3H3;5-7,14,16-17H,2-4,8-13,15,18H2,1H3;12-15,17H,3-11,16,18H2,1-2H3
InChIKeyBEJVVTDNOCCHRE-UHFFFAOYSA-N
XLogP12.08
TPSA346.54 Ų
H-Bond Donors2
H-Bond Acceptors33
Rotatable Bonds23
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001976.62
LogP ≤ 512.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1033

Analyze 7-(1H-isoindol-4-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine;2-[1-[[8-(1H-isoindol-4-yl)-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol;3-[(4-methylpiperazin-1-yl)methyl]-8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazine;2-[1-[[8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol 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
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
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
N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-hydroxypiperidin-3-yl]methyl]-N-methylmethanesulfonamide;N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5-methoxypiperidin-3-yl]methyl]methanesulfonamide;3-[2-[3-(methylsulfonylmethyl)piperidin-1-yl]-4-pyridinyl]-6-(trifluoromethyl)imidazo[1,2-b]pyridazine;N-[[(5S)-5-methyl-4-[6-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methyl]methanesulfonamide;N-[[4-[4-[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]morpholin-2-yl]methyl]methanesulfonamide
CID 158419229
N-[[(2S,3R)-1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5,5-difluoro-2-methylpiperidin-3-yl]methyl]methanesulfonamide;N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-2,4-dimethylpiperidin-3-yl]methyl]methanesulfonamide;1-[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethanone;6-(difluoromethyl)-3-[6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine;6-(difluoromethyl)-3-[6-[3-(methylsulfonylmethyl)piperidin-1-yl]pyrimidin-4-yl]imidazo[1,2-b]pyridazine;6-(difluoromethyl)-3-[6-(oxan-4-yl)pyrimidin-4-yl]imidazo[1,2-b]pyridazine
CID 158655402
4-[[6-(7H-cyclopenta[b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino]-1,4-oxathiane 4-oxide;dimethyl-[[6-(1-methylimidazol-2-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino]-oxo-lambda6-sulfane;dimethyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1-methylpyrazol-4-yl)-2-pyridinyl]imino]-oxo-lambda6-sulfane;dimethyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(2-methylpyrazol-3-yl)-2-pyridinyl]imino]-oxo-lambda6-sulfane;[6-(6-fluoro-1H-inden-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-lambda6-sulfane
CID 157714283
bis(N-[[4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1,3-dimethylpiperazin-2-yl]methyl]methanesulfonamide);N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-2,4-dimethylpiperidin-3-yl]methyl]methanesulfonamide;bis(N-[[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4-hydroxy-4,6-dimethylpiperidin-3-yl]methyl]methanesulfonamide)
CID 158451717
7-methyl-6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]imidazo[1,2-a]pyridine;1-methyl-4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]piperazine;3-methyl-6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine;5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyrazol-1-ylpyridine;4-[3-[5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]propyl]morpholine
CID 158724577
2-[4-[3-(3H-inden-1-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol;3-[(3-methylindolizin-6-yl)methyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine;2-[4-[3-[(3-methylindolizin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
CID 158788750
(4aS,8aS)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;(4aR,8aR)-1,4-di(propan-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline;1,4-ditert-butylpiperidine;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)bicyclo[2.2.2]octane;2,5-di(propan-2-yl)-3,4-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-3,6-dihydrocyclopenta[d][1,2]thiazole 1,1-dioxide;2,5-di(propan-2-yl)-1,4-dihydropentalene;2,5-di(propan-2-yl)-1,6-dihydropentalene;5,8-di(propan-2-yl)imidazo[1,2-c]pyrimidine;2,6-di(propan-2-yl)naphthalene;1,4-di(propan-2-yl)piperazine;3,6-di(propan-2-yl)pyridazine;2,5-di(propan-2-yl)pyridine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazine;5,8-di(propan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine
CID 158958786
[7-Amino-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol;6-(aminomethyl)-5-(1,1-dioxothian-4-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(1,1-dioxothian-4-yl)-6-(methylaminomethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 159115507
(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-sulfonic acid;S-[(1S,3R,4S)-3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl] ethanethioate
CID 159633222

Frequently Asked Questions

What is the IUPAC name of 7-(1H-isoindol-4-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine;2-[1-[[8-(1H-isoindol-4-yl)-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol;3-[(4-methylpiperazin-1-yl)methyl]-8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazine;2-[1-[[8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol?
The IUPAC name of 7-(1H-isoindol-4-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine;2-[1-[[8-(1H-isoindol-4-yl)-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol;3-[(4-methylpiperazin-1-yl)methyl]-8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazine;2-[1-[[8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol (CID 157323016) is 7-(1H-isoindol-4-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine;2-[1-[[8-(1H-isoindol-4-yl)-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol;3-[(4-methylpiperazin-1-yl)methyl]-8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazine;2-[1-[[8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol.
What is the SMILES notation for 7-(1H-isoindol-4-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine;2-[1-[[8-(1H-isoindol-4-yl)-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol;3-[(4-methylpiperazin-1-yl)methyl]-8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazine;2-[1-[[8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol?
The canonical SMILES for 7-(1H-isoindol-4-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine;2-[1-[[8-(1H-isoindol-4-yl)-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol;3-[(4-methylpiperazin-1-yl)methyl]-8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazine;2-[1-[[8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol is CC(C)(O)C1CCN(Cc2cnc3c(-c4cccc5c4C=NC5)nc(N4CCCCC4)cn23)CC1.CC(C)(O)C1CCN(Cc2cnc3c(-c4cncc(CS(C)(=O)=O)c4)nc(N4CCCCC4)cn23)CC1.CN1CCN(Cc2cnc3c(-c4cncc(CS(C)(=O)=O)c4)nc(N4CCCCC4)cn23)CC1.CS(=O)(=O)N1CCN(Cc2cnn3c(-c4cccc5c4C=NC5)cc(N4CCCCC4)nc23)CC1.
What is the InChIKey of 7-(1H-isoindol-4-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine;2-[1-[[8-(1H-isoindol-4-yl)-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol;3-[(4-methylpiperazin-1-yl)methyl]-8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazine;2-[1-[[8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol?
The InChIKey is BEJVVTDNOCCHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O.C27H38N6O3S.C25H31N7O2S.C24H33N7O2S/c1-28(2,35)21-9-13-32(14-10-21)18-22-16-30-27-26(23-8-6-7-20-15-29-17-24(20)23)31-25(19-34(22)27)33-11-4-3-5-12-33;1-27(2,34)22-7-11-31(12-8-22)17-23-16-29-26-25(21-13-20(14-28-15-21)19-37(3,35)36)30-24(18-33(23)26)32-9-5-4-6-10-32;1-35(33,34)31-12-10-29(11-13-31)18-20-16-27-32-23(21-7-5-6-19-15-26-17-22(19)21)14-24(28-25(20)32)30-8-3-2-4-9-30;1-28-8-10-29(11-9-28)16-21-15-26-24-23(20-12-19(13-25-14-20)18-34(2,32)33)27-22(17-31(21)24)30-6-4-3-5-7-30/h6-8,16-17,19,21,35H,3-5,9-15,18H2,1-2H3;13-16,18,22,34H,4-12,17,19H2,1-3H3;5-7,14,16-17H,2-4,8-13,15,18H2,1H3;12-15,17H,3-11,16,18H2,1-2H3.
What are the key properties of 7-(1H-isoindol-4-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine;2-[1-[[8-(1H-isoindol-4-yl)-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol;3-[(4-methylpiperazin-1-yl)methyl]-8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazine;2-[1-[[8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol?
7-(1H-isoindol-4-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine;2-[1-[[8-(1H-isoindol-4-yl)-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol;3-[(4-methylpiperazin-1-yl)methyl]-8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazine;2-[1-[[8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 1976.62 g/mol, XLogP of 12.08, 23 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-isoindol-4-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine;2-[1-[[8-(1H-isoindol-4-yl)-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol;3-[(4-methylpiperazin-1-yl)methyl]-8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazine;2-[1-[[8-[5-(methylsulfonylmethyl)-3-pyridinyl]-6-piperidin-1-ylimidazo[1,2-a]pyrazin-3-yl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 157323016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).