(4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(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]-5-(1-methylpiperidin-4-yl)oxypyridine-3-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-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;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidine-4-carboxamide

C166H214F6N32O25S2 — CID 160641340

IUPAC(4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(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]-5-(1-methylpiperidin-4-yl)oxypyridine-3-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-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;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidine-4-carboxamide
SMILESCC(=O)N1CC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CC(=O)N1CCC(Oc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CN1CCC(Oc2cncc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CS(=O)(=O)N1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(OC2CCN(CC(F)(F)F)CC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(OC2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C25H31F3N4O3.C25H32N4O4.C24H30F3N5O3.C24H32N4O3.C23H31N5O5S.C23H29N5O3.C22H29N5O4S/c26-25(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;25-24(26,27)15-31-9-6-20(7-10-31)35-22-11-21(29-16-30-22)23(34)28-12-19(33)14-32-8-5-17-3-1-2-4-18(17)13-32;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;1-16(29)28-12-19(13-28)26-23-10-21(24-15-25-23)22(31)7-6-20(30)14-27-9-8-17-4-2-3-5-18(17)11-27;1-32(30,31)27-11-16(12-27)8-19-9-21(25-15-24-19)22(29)23-10-20(28)14-26-7-6-17-4-2-3-5-18(17)13-26/h1-4,11-12,14,21-22,33H,5-10,13,15-17H2,(H,30,34);2-5,14,17,21-22,31H,6-13,15-16H2,1H3;1-4,11,16,19-20,33H,5-10,12-15H2,(H,28,34);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);2-5,10,15,19-20,30H,6-9,11-14H2,1H3,(H,24,25,26);2-5,9,15-16,20,28H,6-8,10-14H2,1H3,(H,23,29)/t2*21-;19-;21-;19-;2*20-/m0000000/s1
InChIKeyRJFGNEVFAZPMDM-ISBZSARGSA-N
MW3235.86 g/mol
LogP10.61
Rot. Bonds55

About (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(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]-5-(1-methylpiperidin-4-yl)oxypyridine-3-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-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;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidine-4-carboxamide

(4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(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]-5-(1-methylpiperidin-4-yl)oxypyridine-3-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-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;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidine-4-carboxamide (PubChem CID 160641340) has the molecular formula C166H214F6N32O25S2 and a molecular weight of 3235.86 g/mol. Its IUPAC name is (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(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]-5-(1-methylpiperidin-4-yl)oxypyridine-3-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-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;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(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]-5-(1-methylpiperidin-4-yl)oxypyridine-3-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-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;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidine-4-carboxamide
PubChem CID160641340
Molecular FormulaC166H214F6N32O25S2
Molecular Weight3235.86 g/mol
Exact Mass3233.58
IUPAC Name(4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(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]-5-(1-methylpiperidin-4-yl)oxypyridine-3-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-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;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidine-4-carboxamide
SMILESCC(=O)N1CC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CC(=O)N1CCC(Oc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CN1CCC(Oc2cncc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CS(=O)(=O)N1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(OC2CCN(CC(F)(F)F)CC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(OC2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C25H31F3N4O3.C25H32N4O4.C24H30F3N5O3.C24H32N4O3.C23H31N5O5S.C23H29N5O3.C22H29N5O4S/c26-25(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;25-24(26,27)15-31-9-6-20(7-10-31)35-22-11-21(29-16-30-22)23(34)28-12-19(33)14-32-8-5-17-3-1-2-4-18(17)13-32;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;1-16(29)28-12-19(13-28)26-23-10-21(24-15-25-23)22(31)7-6-20(30)14-27-9-8-17-4-2-3-5-18(17)11-27;1-32(30,31)27-11-16(12-27)8-19-9-21(25-15-24-19)22(29)23-10-20(28)14-26-7-6-17-4-2-3-5-18(17)13-26/h1-4,11-12,14,21-22,33H,5-10,13,15-17H2,(H,30,34);2-5,14,17,21-22,31H,6-13,15-16H2,1H3;1-4,11,16,19-20,33H,5-10,12-15H2,(H,28,34);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);2-5,10,15,19-20,30H,6-9,11-14H2,1H3,(H,24,25,26);2-5,9,15-16,20,28H,6-8,10-14H2,1H3,(H,23,29)/t2*21-;19-;21-;19-;2*20-/m0000000/s1
InChIKeyRJFGNEVFAZPMDM-ISBZSARGSA-N
XLogP10.61
TPSA681.89 Ų
H-Bond Donors13
H-Bond Acceptors48
Rotatable Bonds55
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003235.86
LogP ≤ 510.61
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1048

Analyze (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(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]-5-(1-methylpiperidin-4-yl)oxypyridine-3-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-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;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidine-4-carboxamide with MolForge

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Related Compounds

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
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
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
CID 158305557
CID 158305557
CID 158453014
CID 158453014
CID 158502304
CID 158502304

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(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]-5-(1-methylpiperidin-4-yl)oxypyridine-3-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-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;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidine-4-carboxamide?
The IUPAC name of (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(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]-5-(1-methylpiperidin-4-yl)oxypyridine-3-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-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;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 160641340) is (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(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]-5-(1-methylpiperidin-4-yl)oxypyridine-3-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-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;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidine-4-carboxamide.
What is the SMILES notation for (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(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]-5-(1-methylpiperidin-4-yl)oxypyridine-3-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-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;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidine-4-carboxamide?
The canonical SMILES for (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(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]-5-(1-methylpiperidin-4-yl)oxypyridine-3-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-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;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidine-4-carboxamide is CC(=O)N1CC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CC(=O)N1CCC(Oc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CN1CCC(Oc2cncc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.CS(=O)(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CS(=O)(=O)N1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(OC2CCN(CC(F)(F)F)CC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(OC2CCN(CC(F)(F)F)CC2)c1.
What is the InChIKey of (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(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]-5-(1-methylpiperidin-4-yl)oxypyridine-3-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-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;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidine-4-carboxamide?
The InChIKey is RJFGNEVFAZPMDM-ISBZSARGSA-N. The full InChI is InChI=1S/C25H31F3N4O3.C25H32N4O4.C24H30F3N5O3.C24H32N4O3.C23H31N5O5S.C23H29N5O3.C22H29N5O4S/c26-25(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;25-24(26,27)15-31-9-6-20(7-10-31)35-22-11-21(29-16-30-22)23(34)28-12-19(33)14-32-8-5-17-3-1-2-4-18(17)13-32;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;1-16(29)28-12-19(13-28)26-23-10-21(24-15-25-23)22(31)7-6-20(30)14-27-9-8-17-4-2-3-5-18(17)11-27;1-32(30,31)27-11-16(12-27)8-19-9-21(25-15-24-19)22(29)23-10-20(28)14-26-7-6-17-4-2-3-5-18(17)13-26/h1-4,11-12,14,21-22,33H,5-10,13,15-17H2,(H,30,34);2-5,14,17,21-22,31H,6-13,15-16H2,1H3;1-4,11,16,19-20,33H,5-10,12-15H2,(H,28,34);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);2-5,10,15,19-20,30H,6-9,11-14H2,1H3,(H,24,25,26);2-5,9,15-16,20,28H,6-8,10-14H2,1H3,(H,23,29)/t2*21-;19-;21-;19-;2*20-/m0000000/s1.
What are the key properties of (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(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]-5-(1-methylpiperidin-4-yl)oxypyridine-3-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-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;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidine-4-carboxamide?
(4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(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]-5-(1-methylpiperidin-4-yl)oxypyridine-3-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-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;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidine-4-carboxamide has a molecular weight of 3235.86 g/mol, XLogP of 10.61, 55 rotatable bonds, 13 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;(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]-5-(1-methylpiperidin-4-yl)oxypyridine-3-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-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;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyrimidine-4-carboxamide is sourced from PubChem (CID 160641340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).