(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;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;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]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-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

C184H236F3N35O24S2 — CID 158725097

IUPAC(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;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;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]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-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
SMILESCC(=O)CN(C)CCOc1cccc(C(=O)CCC(O)CN2CCc3ccccc3C2)c1.CC(=O)N1CC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ccn2)C1.CC(=O)N1CC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CN1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CS(=O)(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)C1.CS(=O)(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CN(CC(F)(F)F)C2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CNC2)ncn1
InChIInChI=1S/C26H34N2O4.C24H30N4O3.C23H28F3N5O2.C23H29N5O3.C23H30N4O4S.C22H29N5O4S.C22H29N5O2.C21H27N5O2/c1-20(29)17-27(2)14-15-32-25-9-5-8-22(16-25)26(31)11-10-24(30)19-28-13-12-21-6-3-4-7-23(21)18-28;1-17(29)28-14-21(15-28)26-24-12-19(8-10-25-24)23(31)7-6-22(30)16-27-11-9-18-4-2-3-5-20(18)13-27;24-23(25,26)14-31-10-16(11-31)7-19-8-21(29-15-28-19)22(33)27-9-20(32)13-30-6-5-17-3-1-2-4-18(17)12-30;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)27-13-17(14-27)10-21-11-19(6-8-24-21)23(29)25-12-22(28)16-26-9-7-18-4-2-3-5-20(18)15-26;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;1-26-11-16(12-26)8-19-9-21(25-15-24-19)22(29)23-10-20(28)14-27-7-6-17-4-2-3-5-18(17)13-27;27-19(13-26-6-5-16-3-1-2-4-17(16)12-26)11-23-21(28)20-8-18(24-14-25-20)7-15-9-22-10-15/h3-9,16,24,30H,10-15,17-19H2,1-2H3;2-5,8,10,12,21-22,30H,6-7,9,11,13-16H2,1H3,(H,25,26);1-4,8,15-16,20,32H,5-7,9-14H2,(H,27,33);2-5,10,15,19-20,30H,6-9,11-14H2,1H3,(H,24,25,26);2-6,8,11,17,22,28H,7,9-10,12-16H2,1H3,(H,25,29);2-5,9,15-16,20,28H,6-8,10-14H2,1H3,(H,23,29);2-5,9,15-16,20,28H,6-8,10-14H2,1H3,(H,23,29);1-4,8,14-15,19,22,27H,5-7,9-13H2,(H,23,28)/t;22-;2*20-;22-;2*20-;19-/m.0000000/s1
InChIKeyIKKCKDZMBQMYIL-OUPPMIJUSA-N
MW3443.26 g/mol
LogP10.08
Rot. Bonds66

About (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;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;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]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-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

(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;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;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]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-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 (PubChem CID 158725097) has the molecular formula C184H236F3N35O24S2 and a molecular weight of 3443.26 g/mol. Its IUPAC name is (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;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;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]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-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.

Molecular Properties

Compound Name(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;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;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]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-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
PubChem CID158725097
Molecular FormulaC184H236F3N35O24S2
Molecular Weight3443.26 g/mol
Exact Mass3440.77
IUPAC Name(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;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;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]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-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
SMILESCC(=O)CN(C)CCOc1cccc(C(=O)CCC(O)CN2CCc3ccccc3C2)c1.CC(=O)N1CC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ccn2)C1.CC(=O)N1CC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CN1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CS(=O)(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)C1.CS(=O)(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CN(CC(F)(F)F)C2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CNC2)ncn1
InChIInChI=1S/C26H34N2O4.C24H30N4O3.C23H28F3N5O2.C23H29N5O3.C23H30N4O4S.C22H29N5O4S.C22H29N5O2.C21H27N5O2/c1-20(29)17-27(2)14-15-32-25-9-5-8-22(16-25)26(31)11-10-24(30)19-28-13-12-21-6-3-4-7-23(21)18-28;1-17(29)28-14-21(15-28)26-24-12-19(8-10-25-24)23(31)7-6-22(30)16-27-11-9-18-4-2-3-5-20(18)13-27;24-23(25,26)14-31-10-16(11-31)7-19-8-21(29-15-28-19)22(33)27-9-20(32)13-30-6-5-17-3-1-2-4-18(17)12-30;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)27-13-17(14-27)10-21-11-19(6-8-24-21)23(29)25-12-22(28)16-26-9-7-18-4-2-3-5-20(18)15-26;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;1-26-11-16(12-26)8-19-9-21(25-15-24-19)22(29)23-10-20(28)14-27-7-6-17-4-2-3-5-18(17)13-27;27-19(13-26-6-5-16-3-1-2-4-17(16)12-26)11-23-21(28)20-8-18(24-14-25-20)7-15-9-22-10-15/h3-9,16,24,30H,10-15,17-19H2,1-2H3;2-5,8,10,12,21-22,30H,6-7,9,11,13-16H2,1H3,(H,25,26);1-4,8,15-16,20,32H,5-7,9-14H2,(H,27,33);2-5,10,15,19-20,30H,6-9,11-14H2,1H3,(H,24,25,26);2-6,8,11,17,22,28H,7,9-10,12-16H2,1H3,(H,25,29);2-5,9,15-16,20,28H,6-8,10-14H2,1H3,(H,23,29);2-5,9,15-16,20,28H,6-8,10-14H2,1H3,(H,23,29);1-4,8,14-15,19,22,27H,5-7,9-13H2,(H,23,28)/t;22-;2*20-;22-;2*20-;19-/m.0000000/s1
InChIKeyIKKCKDZMBQMYIL-OUPPMIJUSA-N
XLogP10.08
TPSA726.64 Ų
H-Bond Donors16
H-Bond Acceptors50
Rotatable Bonds66
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003443.26
LogP ≤ 510.08
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1050

Analyze (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;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;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]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;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]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-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?
The IUPAC name of (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;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;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]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-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 (CID 158725097) is (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;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;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]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-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.
What is the SMILES notation for (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;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;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]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-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?
The canonical SMILES for (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;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;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]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-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 is CC(=O)CN(C)CCOc1cccc(C(=O)CCC(O)CN2CCc3ccccc3C2)c1.CC(=O)N1CC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ccn2)C1.CC(=O)N1CC(Nc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CN1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.CS(=O)(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)C1.CS(=O)(=O)N1CC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CN(CC(F)(F)F)C2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CNC2)ncn1.
What is the InChIKey of (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;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;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]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-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?
The InChIKey is IKKCKDZMBQMYIL-OUPPMIJUSA-N. The full InChI is InChI=1S/C26H34N2O4.C24H30N4O3.C23H28F3N5O2.C23H29N5O3.C23H30N4O4S.C22H29N5O4S.C22H29N5O2.C21H27N5O2/c1-20(29)17-27(2)14-15-32-25-9-5-8-22(16-25)26(31)11-10-24(30)19-28-13-12-21-6-3-4-7-23(21)18-28;1-17(29)28-14-21(15-28)26-24-12-19(8-10-25-24)23(31)7-6-22(30)16-27-11-9-18-4-2-3-5-20(18)13-27;24-23(25,26)14-31-10-16(11-31)7-19-8-21(29-15-28-19)22(33)27-9-20(32)13-30-6-5-17-3-1-2-4-18(17)12-30;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)27-13-17(14-27)10-21-11-19(6-8-24-21)23(29)25-12-22(28)16-26-9-7-18-4-2-3-5-20(18)15-26;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;1-26-11-16(12-26)8-19-9-21(25-15-24-19)22(29)23-10-20(28)14-27-7-6-17-4-2-3-5-18(17)13-27;27-19(13-26-6-5-16-3-1-2-4-17(16)12-26)11-23-21(28)20-8-18(24-14-25-20)7-15-9-22-10-15/h3-9,16,24,30H,10-15,17-19H2,1-2H3;2-5,8,10,12,21-22,30H,6-7,9,11,13-16H2,1H3,(H,25,26);1-4,8,15-16,20,32H,5-7,9-14H2,(H,27,33);2-5,10,15,19-20,30H,6-9,11-14H2,1H3,(H,24,25,26);2-6,8,11,17,22,28H,7,9-10,12-16H2,1H3,(H,25,29);2-5,9,15-16,20,28H,6-8,10-14H2,1H3,(H,23,29);2-5,9,15-16,20,28H,6-8,10-14H2,1H3,(H,23,29);1-4,8,14-15,19,22,27H,5-7,9-13H2,(H,23,28)/t;22-;2*20-;22-;2*20-;19-/m.0000000/s1.
What are the key properties of (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;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;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]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-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?
(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;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;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]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-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 has a molecular weight of 3443.26 g/mol, XLogP of 10.08, 66 rotatable bonds, 16 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (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;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[2-[methyl(2-oxopropyl)amino]ethoxy]phenyl]pentan-1-one;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]-2-[(1-methylsulfonylazetidin-3-yl)methyl]pyridine-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 is sourced from PubChem (CID 158725097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).