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

C218H286F6N40O31S2 — CID 158305557

IUPAC(4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;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;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)N(C)CCN(C)c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.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(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)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/C26H36N4O2.C25H31F3N4O3.C25H32N4O4.C24H30F3N5O3.C24H33N5O3.C24H32N4O5S.C24H32N4O3.C23H31N5O5S.C23H29N5O3/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;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;1-18(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;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/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;1-4,11,16,19-20,33H,5-10,12-15H2,(H,28,34);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);2-5,10,15,19-20,30H,6-9,11-14H2,1H3,(H,24,25,26)/t25-;2*21-;19-;22-;2*21-;19-;20-/m000000000/s1
InChIKeyGNAQSCRIDMRFOF-LKSGYLOWSA-N
MW4141.06 g/mol
LogP15.23
Rot. Bonds72

About (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;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;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;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;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 158305557) has the molecular formula C218H286F6N40O31S2 and a molecular weight of 4141.06 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;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;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;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;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 CID158305557
Molecular FormulaC218H286F6N40O31S2
Molecular Weight4141.06 g/mol
Exact Mass4138.14
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;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;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)N(C)CCN(C)c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.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(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)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/C26H36N4O2.C25H31F3N4O3.C25H32N4O4.C24H30F3N5O3.C24H33N5O3.C24H32N4O5S.C24H32N4O3.C23H31N5O5S.C23H29N5O3/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;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;1-18(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;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/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;1-4,11,16,19-20,33H,5-10,12-15H2,(H,28,34);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);2-5,10,15,19-20,30H,6-9,11-14H2,1H3,(H,24,25,26)/t25-;2*21-;19-;22-;2*21-;19-;20-/m000000000/s1
InChIKeyGNAQSCRIDMRFOF-LKSGYLOWSA-N
XLogP15.23
TPSA835.94 Ų
H-Bond Donors17
H-Bond Acceptors59
Rotatable Bonds72
Heavy Atoms297
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004141.06
LogP ≤ 515.23
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1059

Analyze (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;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;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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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;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;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;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;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 158305557) is (4S)-1-[6-[(1-acetylazetidin-3-yl)amino]pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;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;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;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;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;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;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)N(C)CCN(C)c1cc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)ccn1.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(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)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;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;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 GNAQSCRIDMRFOF-LKSGYLOWSA-N. The full InChI is InChI=1S/C26H36N4O2.C25H31F3N4O3.C25H32N4O4.C24H30F3N5O3.C24H33N5O3.C24H32N4O5S.C24H32N4O3.C23H31N5O5S.C23H29N5O3/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;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;1-18(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;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/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;1-4,11,16,19-20,33H,5-10,12-15H2,(H,28,34);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);2-5,10,15,19-20,30H,6-9,11-14H2,1H3,(H,24,25,26)/t25-;2*21-;19-;22-;2*21-;19-;20-/m000000000/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;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;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;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;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 4141.06 g/mol, XLogP of 15.23, 72 rotatable bonds, 17 hydrogen bond donors, and 59 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;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;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 158305557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).