1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-methylsulfanylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)phenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4,4,4-trifluoro-1-[7-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-oxabicyclo[3.3.1]nonan-9-yl]butan-1-one

C148H176F6N48O13S3 — CID 161117531

IUPAC1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-methylsulfanylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)phenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4,4,4-trifluoro-1-[7-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-oxabicyclo[3.3.1]nonan-9-yl]butan-1-one
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(C5CC6COCC(C5)C6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5cccc(C(F)(F)F)c5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5ccc(C#N)cc5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5cccc(C#N)c5)cccn4n3)cn2)CC1.CSc1ccccc1S(=O)(=O)N1C2CCC1CN(c1cccn3nc(Nc4cnn(CC(=O)N5CCN(C)CC5)c4)nc13)C2
InChIInChI=1S/2C31H36N10O2.C29H33F3N10O3S.C29H36N10O3S2.C28H35F3N8O3/c1-37-10-12-38(13-11-37)28(42)20-40-19-26(16-33-40)34-31-35-30-27(6-3-9-41(30)36-31)39-17-24-7-8-25(18-39)29(24)43-21-23-5-2-4-22(14-23)15-32;1-37-11-13-38(14-12-37)28(42)20-40-19-26(16-33-40)34-31-35-30-27(3-2-10-41(30)36-31)39-17-24-8-9-25(18-39)29(24)43-21-23-6-4-22(15-32)5-7-23;1-37-10-12-38(13-11-37)26(43)19-40-16-21(15-33-40)34-28-35-27-25(6-3-9-41(27)36-28)39-17-22-7-8-23(18-39)42(22)46(44,45)24-5-2-4-20(14-24)29(30,31)32;1-34-12-14-35(15-13-34)27(40)20-37-17-21(16-30-37)31-29-32-28-24(6-5-11-38(28)33-29)36-18-22-9-10-23(19-36)39(22)44(41,42)26-8-4-3-7-25(26)43-2;1-36-7-9-37(10-8-36)24(41)15-38-14-21(13-32-38)33-27-34-26-22(3-2-6-39(26)35-27)18-11-19-16-42-17-20(12-18)25(19)23(40)4-5-28(29,30)31/h2-6,9,14,16,19,24-25,29H,7-8,10-13,17-18,20-21H2,1H3,(H,34,36);2-7,10,16,19,24-25,29H,8-9,11-14,17-18,20-21H2,1H3,(H,34,36);2-6,9,14-16,22-23H,7-8,10-13,17-19H2,1H3,(H,34,36);3-8,11,16-17,22-23H,9-10,12-15,18-20H2,1-2H3,(H,31,33);2-3,6,13-14,18-20,25H,4-5,7-12,15-17H2,1H3,(H,33,35)/t2*24-,25+,29?;;;
InChIKeyUKMZRCIHRPQZPM-SQOREOMGSA-N
MW3045.55 g/mol
LogP13.32
Rot. Bonds39

About 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-methylsulfanylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)phenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4,4,4-trifluoro-1-[7-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-oxabicyclo[3.3.1]nonan-9-yl]butan-1-one

1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-methylsulfanylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)phenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4,4,4-trifluoro-1-[7-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-oxabicyclo[3.3.1]nonan-9-yl]butan-1-one (PubChem CID 161117531) has the molecular formula C148H176F6N48O13S3 and a molecular weight of 3045.55 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-methylsulfanylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)phenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4,4,4-trifluoro-1-[7-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-oxabicyclo[3.3.1]nonan-9-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-methylsulfanylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)phenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4,4,4-trifluoro-1-[7-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-oxabicyclo[3.3.1]nonan-9-yl]butan-1-one
PubChem CID161117531
Molecular FormulaC148H176F6N48O13S3
Molecular Weight3045.55 g/mol
Exact Mass3043.37
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-methylsulfanylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)phenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4,4,4-trifluoro-1-[7-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-oxabicyclo[3.3.1]nonan-9-yl]butan-1-one
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(C5CC6COCC(C5)C6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5cccc(C(F)(F)F)c5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5ccc(C#N)cc5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5cccc(C#N)c5)cccn4n3)cn2)CC1.CSc1ccccc1S(=O)(=O)N1C2CCC1CN(c1cccn3nc(Nc4cnn(CC(=O)N5CCN(C)CC5)c4)nc13)C2
InChIInChI=1S/2C31H36N10O2.C29H33F3N10O3S.C29H36N10O3S2.C28H35F3N8O3/c1-37-10-12-38(13-11-37)28(42)20-40-19-26(16-33-40)34-31-35-30-27(6-3-9-41(30)36-31)39-17-24-7-8-25(18-39)29(24)43-21-23-5-2-4-22(14-23)15-32;1-37-11-13-38(14-12-37)28(42)20-40-19-26(16-33-40)34-31-35-30-27(3-2-10-41(30)36-31)39-17-24-8-9-25(18-39)29(24)43-21-23-6-4-22(15-32)5-7-23;1-37-10-12-38(13-11-37)26(43)19-40-16-21(15-33-40)34-28-35-27-25(6-3-9-41(27)36-28)39-17-22-7-8-23(18-39)42(22)46(44,45)24-5-2-4-20(14-24)29(30,31)32;1-34-12-14-35(15-13-34)27(40)20-37-17-21(16-30-37)31-29-32-28-24(6-5-11-38(28)33-29)36-18-22-9-10-23(19-36)39(22)44(41,42)26-8-4-3-7-25(26)43-2;1-36-7-9-37(10-8-36)24(41)15-38-14-21(13-32-38)33-27-34-26-22(3-2-6-39(26)35-27)18-11-19-16-42-17-20(12-18)25(19)23(40)4-5-28(29,30)31/h2-6,9,14,16,19,24-25,29H,7-8,10-13,17-18,20-21H2,1H3,(H,34,36);2-7,10,16,19,24-25,29H,8-9,11-14,17-18,20-21H2,1H3,(H,34,36);2-6,9,14-16,22-23H,7-8,10-13,17-19H2,1H3,(H,34,36);3-8,11,16-17,22-23H,9-10,12-15,18-20H2,1-2H3,(H,31,33);2-3,6,13-14,18-20,25H,4-5,7-12,15-17H2,1H3,(H,33,35)/t2*24-,25+,29?;;;
InChIKeyUKMZRCIHRPQZPM-SQOREOMGSA-N
XLogP13.32
TPSA598.01 Ų
H-Bond Donors5
H-Bond Acceptors55
Rotatable Bonds39
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003045.55
LogP ≤ 513.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1055

Analyze 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-methylsulfanylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)phenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4,4,4-trifluoro-1-[7-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-oxabicyclo[3.3.1]nonan-9-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-dimethyl-3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzamide;4-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]acetonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;1-[4-(2-methylsulfanylethyl)piperazin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
CID 157116344
2-[4-[[8-[8-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;2-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile;4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonylmethyl]benzonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
CID 159457297
CID 160185061
CID 160185061
1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1R,5S)-8-[methyl(3,3,3-trifluoropropyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;bis(1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]propan-1-one);4,4,4-trifluoro-1-[7-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl]butan-1-one
CID 160297067
1-[3-[2-[[1-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4,4,4-trifluorobutan-1-one;2-[4-[[8-[8-(2-fluorophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-[(6-methyl-3-pyridinyl)methoxy]-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile
CID 161344668
2-[4-[[8-[8-[3-hydroxy-3-(trifluoromethyl)cyclobutanecarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;3-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[(1S,5R)-8-(pyridin-4-ylmethoxy)-3-azabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
CID 161791794

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-methylsulfanylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)phenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4,4,4-trifluoro-1-[7-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-oxabicyclo[3.3.1]nonan-9-yl]butan-1-one?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-methylsulfanylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)phenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4,4,4-trifluoro-1-[7-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-oxabicyclo[3.3.1]nonan-9-yl]butan-1-one (CID 161117531) is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-methylsulfanylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)phenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4,4,4-trifluoro-1-[7-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-oxabicyclo[3.3.1]nonan-9-yl]butan-1-one.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-methylsulfanylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)phenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4,4,4-trifluoro-1-[7-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-oxabicyclo[3.3.1]nonan-9-yl]butan-1-one?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-methylsulfanylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)phenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4,4,4-trifluoro-1-[7-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-oxabicyclo[3.3.1]nonan-9-yl]butan-1-one is CN1CCN(C(=O)Cn2cc(Nc3nc4c(C5CC6COCC(C5)C6C(=O)CCC(F)(F)F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5cccc(C(F)(F)F)c5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5ccc(C#N)cc5)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5C[C@H]6CC[C@@H](C5)C6OCc5cccc(C#N)c5)cccn4n3)cn2)CC1.CSc1ccccc1S(=O)(=O)N1C2CCC1CN(c1cccn3nc(Nc4cnn(CC(=O)N5CCN(C)CC5)c4)nc13)C2.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-methylsulfanylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)phenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4,4,4-trifluoro-1-[7-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-oxabicyclo[3.3.1]nonan-9-yl]butan-1-one?
The InChIKey is UKMZRCIHRPQZPM-SQOREOMGSA-N. The full InChI is InChI=1S/2C31H36N10O2.C29H33F3N10O3S.C29H36N10O3S2.C28H35F3N8O3/c1-37-10-12-38(13-11-37)28(42)20-40-19-26(16-33-40)34-31-35-30-27(6-3-9-41(30)36-31)39-17-24-7-8-25(18-39)29(24)43-21-23-5-2-4-22(14-23)15-32;1-37-11-13-38(14-12-37)28(42)20-40-19-26(16-33-40)34-31-35-30-27(3-2-10-41(30)36-31)39-17-24-8-9-25(18-39)29(24)43-21-23-6-4-22(15-32)5-7-23;1-37-10-12-38(13-11-37)26(43)19-40-16-21(15-33-40)34-28-35-27-25(6-3-9-41(27)36-28)39-17-22-7-8-23(18-39)42(22)46(44,45)24-5-2-4-20(14-24)29(30,31)32;1-34-12-14-35(15-13-34)27(40)20-37-17-21(16-30-37)31-29-32-28-24(6-5-11-38(28)33-29)36-18-22-9-10-23(19-36)39(22)44(41,42)26-8-4-3-7-25(26)43-2;1-36-7-9-37(10-8-36)24(41)15-38-14-21(13-32-38)33-27-34-26-22(3-2-6-39(26)35-27)18-11-19-16-42-17-20(12-18)25(19)23(40)4-5-28(29,30)31/h2-6,9,14,16,19,24-25,29H,7-8,10-13,17-18,20-21H2,1H3,(H,34,36);2-7,10,16,19,24-25,29H,8-9,11-14,17-18,20-21H2,1H3,(H,34,36);2-6,9,14-16,22-23H,7-8,10-13,17-19H2,1H3,(H,34,36);3-8,11,16-17,22-23H,9-10,12-15,18-20H2,1-2H3,(H,31,33);2-3,6,13-14,18-20,25H,4-5,7-12,15-17H2,1H3,(H,33,35)/t2*24-,25+,29?;;;.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-methylsulfanylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)phenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4,4,4-trifluoro-1-[7-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-oxabicyclo[3.3.1]nonan-9-yl]butan-1-one?
1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-methylsulfanylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)phenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4,4,4-trifluoro-1-[7-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-oxabicyclo[3.3.1]nonan-9-yl]butan-1-one has a molecular weight of 3045.55 g/mol, XLogP of 13.32, 39 rotatable bonds, 5 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(2-methylsulfanylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;3-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;4-[[(1S,5R)-3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxymethyl]benzonitrile;1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[3-(trifluoromethyl)phenyl]sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;4,4,4-trifluoro-1-[7-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-oxabicyclo[3.3.1]nonan-9-yl]butan-1-one is sourced from PubChem (CID 161117531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).