2-[2-[acetyl(methyl)amino]ethyl-methylamino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[6-(1-acetylpiperidin-4-yl)oxypyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylsulfonylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-3-carboxamide

C171H227F3N30O25S2 — CID 159097214

IUPAC2-[2-[acetyl(methyl)amino]ethyl-methylamino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[6-(1-acetylpiperidin-4-yl)oxypyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylsulfonylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-3-carboxamide
SMILESCC(=O)N(C)CCN(C)c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.CC(=O)N1CCC(Oc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CN1CCC(CCc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CN1CCC(Oc2cncc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)N1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CS(=O)(=O)N1CCC(Oc2cncc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(OC2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C26H36N4O2.C25H31F3N4O3.C25H32N4O4.C24H33N5O3.C24H32N4O5S.C24H32N4O3.C23H31N5O5S/c1-29-13-9-20(10-14-29)6-7-24-16-22(8-12-27-24)26(32)28-17-25(31)19-30-15-11-21-4-2-3-5-23(21)18-30;26-25(27,28)17-31-9-6-22(7-10-31)35-23-11-20(12-29-14-23)24(34)30-13-21(33)16-32-8-5-18-3-1-2-4-19(18)15-32;1-18(30)29-12-9-22(10-13-29)33-25-14-23(26-17-27-25)24(32)7-6-21(31)16-28-11-8-19-4-2-3-5-20(19)15-28;1-18(30)27(2)12-13-28(3)23-14-20(8-10-25-23)24(32)26-15-22(31)17-29-11-9-19-6-4-5-7-21(19)16-29;1-34(31,32)28-10-7-22(8-11-28)33-23-12-20(13-25-15-23)24(30)26-14-21(29)17-27-9-6-18-4-2-3-5-19(18)16-27;1-27-9-7-22(8-10-27)31-23-12-20(13-25-15-23)24(30)26-14-21(29)17-28-11-6-18-4-2-3-5-19(18)16-28;1-34(31,32)28-10-7-20(8-11-28)33-22-12-21(25-16-26-22)23(30)24-13-19(29)15-27-9-6-17-4-2-3-5-18(17)14-27/h2-5,8,12,16,20,25,31H,6-7,9-11,13-15,17-19H2,1H3,(H,28,32);1-4,11-12,14,21-22,33H,5-10,13,15-17H2,(H,30,34);2-5,14,17,21-22,31H,6-13,15-16H2,1H3;4-8,10,14,22,31H,9,11-13,15-17H2,1-3H3,(H,26,32);2-5,12-13,15,21-22,29H,6-11,14,16-17H2,1H3,(H,26,30);2-5,12-13,15,21-22,29H,6-11,14,16-17H2,1H3,(H,26,30);2-5,12,16,19-20,29H,6-11,13-15H2,1H3,(H,24,30)/t25-;2*21-;22-;2*21-;19-/m0000000/s1
InChIKeyKCUXJRKHTMXDIQ-VRZSVIKUSA-N
MW3224.01 g/mol
LogP11.70
Rot. Bonds56

About 2-[2-[acetyl(methyl)amino]ethyl-methylamino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[6-(1-acetylpiperidin-4-yl)oxypyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylsulfonylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-3-carboxamide

2-[2-[acetyl(methyl)amino]ethyl-methylamino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[6-(1-acetylpiperidin-4-yl)oxypyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylsulfonylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-3-carboxamide (PubChem CID 159097214) has the molecular formula C171H227F3N30O25S2 and a molecular weight of 3224.01 g/mol. Its IUPAC name is 2-[2-[acetyl(methyl)amino]ethyl-methylamino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[6-(1-acetylpiperidin-4-yl)oxypyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylsulfonylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-[acetyl(methyl)amino]ethyl-methylamino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[6-(1-acetylpiperidin-4-yl)oxypyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylsulfonylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-3-carboxamide
PubChem CID159097214
Molecular FormulaC171H227F3N30O25S2
Molecular Weight3224.01 g/mol
Exact Mass3221.68
IUPAC Name2-[2-[acetyl(methyl)amino]ethyl-methylamino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[6-(1-acetylpiperidin-4-yl)oxypyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylsulfonylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-3-carboxamide
SMILESCC(=O)N(C)CCN(C)c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.CC(=O)N1CCC(Oc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CN1CCC(CCc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CN1CCC(Oc2cncc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)N1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CS(=O)(=O)N1CCC(Oc2cncc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(OC2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C26H36N4O2.C25H31F3N4O3.C25H32N4O4.C24H33N5O3.C24H32N4O5S.C24H32N4O3.C23H31N5O5S/c1-29-13-9-20(10-14-29)6-7-24-16-22(8-12-27-24)26(32)28-17-25(31)19-30-15-11-21-4-2-3-5-23(21)18-30;26-25(27,28)17-31-9-6-22(7-10-31)35-23-11-20(12-29-14-23)24(34)30-13-21(33)16-32-8-5-18-3-1-2-4-19(18)15-32;1-18(30)29-12-9-22(10-13-29)33-25-14-23(26-17-27-25)24(32)7-6-21(31)16-28-11-8-19-4-2-3-5-20(19)15-28;1-18(30)27(2)12-13-28(3)23-14-20(8-10-25-23)24(32)26-15-22(31)17-29-11-9-19-6-4-5-7-21(19)16-29;1-34(31,32)28-10-7-22(8-11-28)33-23-12-20(13-25-15-23)24(30)26-14-21(29)17-27-9-6-18-4-2-3-5-19(18)16-27;1-27-9-7-22(8-10-27)31-23-12-20(13-25-15-23)24(30)26-14-21(29)17-28-11-6-18-4-2-3-5-19(18)16-28;1-34(31,32)28-10-7-20(8-11-28)33-22-12-21(25-16-26-22)23(30)24-13-19(29)15-27-9-6-17-4-2-3-5-18(17)14-27/h2-5,8,12,16,20,25,31H,6-7,9-11,13-15,17-19H2,1H3,(H,28,32);1-4,11-12,14,21-22,33H,5-10,13,15-17H2,(H,30,34);2-5,14,17,21-22,31H,6-13,15-16H2,1H3;4-8,10,14,22,31H,9,11-13,15-17H2,1-3H3,(H,26,32);2-5,12-13,15,21-22,29H,6-11,14,16-17H2,1H3,(H,26,30);2-5,12-13,15,21-22,29H,6-11,14,16-17H2,1H3,(H,26,30);2-5,12,16,19-20,29H,6-11,13-15H2,1H3,(H,24,30)/t25-;2*21-;22-;2*21-;19-/m0000000/s1
InChIKeyKCUXJRKHTMXDIQ-VRZSVIKUSA-N
XLogP11.70
TPSA646.46 Ų
H-Bond Donors13
H-Bond Acceptors45
Rotatable Bonds56
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003224.01
LogP ≤ 511.70
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1045

Analyze 2-[2-[acetyl(methyl)amino]ethyl-methylamino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[6-(1-acetylpiperidin-4-yl)oxypyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylsulfonylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-3-carboxamide with MolForge

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Related Compounds

4-[2-[[2-[5-(1-Ethoxyethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-(3-ethoxy-6-propan-2-yl-2-pyridinyl)-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[2-[5-(hydroxymethyl)-2-methylphenyl]-5-methylphenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(methylcarbamoyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid;4-[2-[[5-methyl-2-[2-methyl-5-(2-oxopropyl)phenyl]phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 123579583
bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);6-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide
CID 157124343
N-ethyl-4-[[(1S)-1-[8-(2-methoxy-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide;N-(2-hydroxyethyl)-2-methyl-4-[[(1S)-1-[8-(2-methyl-4-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-2-phenyl-8-[5-(trifluoromethoxy)-3-pyridinyl]isoquinolin-1-one;methane;8-(2-methoxy-4-pyridinyl)-3-[(1S)-1-[(2-methyl-5-pyridin-2-ylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 157126534
CID 157232373
CID 157232373
(4S)-1-[2-[(1-acetylazetidin-3-yl)amino]-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;6-(azetidin-3-ylmethyl)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylsulfonylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidine-4-carboxamide
CID 157289741
6-[[1-(cyclobutanecarbonyl)piperidin-4-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-6-(oxetan-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(methylamino)ethoxy]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propan-2-ylazetidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(2,2,2-trifluoroethylamino)ethoxy]pyridine-4-carboxamide
CID 157378759
CID 157415825
CID 157415825
(2S)-2-[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]oxypropanamide;(2S)-2-[[6-acetyl-2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidin-4-yl]amino]propanamide
CID 157504346
6-[(1-acetylazetidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide;6-(1-acetylazetidin-3-yl)oxy-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(4-ethylpiperazin-1-yl)-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(hydroxymethyl)-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[methyl-[2-(methylamino)ethyl]amino]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)-2-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 157594621
CID 157985130
CID 157985130
CID 158198248
CID 158198248
CID 158234331
CID 158234331

Frequently Asked Questions

What is the IUPAC name of 2-[2-[acetyl(methyl)amino]ethyl-methylamino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[6-(1-acetylpiperidin-4-yl)oxypyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylsulfonylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-3-carboxamide?
The IUPAC name of 2-[2-[acetyl(methyl)amino]ethyl-methylamino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[6-(1-acetylpiperidin-4-yl)oxypyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylsulfonylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-3-carboxamide (CID 159097214) is 2-[2-[acetyl(methyl)amino]ethyl-methylamino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[6-(1-acetylpiperidin-4-yl)oxypyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylsulfonylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-3-carboxamide.
What is the SMILES notation for 2-[2-[acetyl(methyl)amino]ethyl-methylamino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[6-(1-acetylpiperidin-4-yl)oxypyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylsulfonylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-3-carboxamide?
The canonical SMILES for 2-[2-[acetyl(methyl)amino]ethyl-methylamino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[6-(1-acetylpiperidin-4-yl)oxypyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylsulfonylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-3-carboxamide is CC(=O)N(C)CCN(C)c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.CC(=O)N1CCC(Oc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CN1CCC(CCc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CN1CCC(Oc2cncc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)N1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CS(=O)(=O)N1CCC(Oc2cncc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(OC2CCN(CC(F)(F)F)CC2)c1.
What is the InChIKey of 2-[2-[acetyl(methyl)amino]ethyl-methylamino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[6-(1-acetylpiperidin-4-yl)oxypyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylsulfonylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-3-carboxamide?
The InChIKey is KCUXJRKHTMXDIQ-VRZSVIKUSA-N. The full InChI is InChI=1S/C26H36N4O2.C25H31F3N4O3.C25H32N4O4.C24H33N5O3.C24H32N4O5S.C24H32N4O3.C23H31N5O5S/c1-29-13-9-20(10-14-29)6-7-24-16-22(8-12-27-24)26(32)28-17-25(31)19-30-15-11-21-4-2-3-5-23(21)18-30;26-25(27,28)17-31-9-6-22(7-10-31)35-23-11-20(12-29-14-23)24(34)30-13-21(33)16-32-8-5-18-3-1-2-4-19(18)15-32;1-18(30)29-12-9-22(10-13-29)33-25-14-23(26-17-27-25)24(32)7-6-21(31)16-28-11-8-19-4-2-3-5-20(19)15-28;1-18(30)27(2)12-13-28(3)23-14-20(8-10-25-23)24(32)26-15-22(31)17-29-11-9-19-6-4-5-7-21(19)16-29;1-34(31,32)28-10-7-22(8-11-28)33-23-12-20(13-25-15-23)24(30)26-14-21(29)17-27-9-6-18-4-2-3-5-19(18)16-27;1-27-9-7-22(8-10-27)31-23-12-20(13-25-15-23)24(30)26-14-21(29)17-28-11-6-18-4-2-3-5-19(18)16-28;1-34(31,32)28-10-7-20(8-11-28)33-22-12-21(25-16-26-22)23(30)24-13-19(29)15-27-9-6-17-4-2-3-5-18(17)14-27/h2-5,8,12,16,20,25,31H,6-7,9-11,13-15,17-19H2,1H3,(H,28,32);1-4,11-12,14,21-22,33H,5-10,13,15-17H2,(H,30,34);2-5,14,17,21-22,31H,6-13,15-16H2,1H3;4-8,10,14,22,31H,9,11-13,15-17H2,1-3H3,(H,26,32);2-5,12-13,15,21-22,29H,6-11,14,16-17H2,1H3,(H,26,30);2-5,12-13,15,21-22,29H,6-11,14,16-17H2,1H3,(H,26,30);2-5,12,16,19-20,29H,6-11,13-15H2,1H3,(H,24,30)/t25-;2*21-;22-;2*21-;19-/m0000000/s1.
What are the key properties of 2-[2-[acetyl(methyl)amino]ethyl-methylamino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[6-(1-acetylpiperidin-4-yl)oxypyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylsulfonylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-3-carboxamide?
2-[2-[acetyl(methyl)amino]ethyl-methylamino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[6-(1-acetylpiperidin-4-yl)oxypyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylsulfonylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-3-carboxamide has a molecular weight of 3224.01 g/mol, XLogP of 11.70, 56 rotatable bonds, 13 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[acetyl(methyl)amino]ethyl-methylamino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-4-carboxamide;(4S)-1-[6-(1-acetylpiperidin-4-yl)oxypyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-methylsulfonylpiperidin-4-yl)oxypyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 159097214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).