(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

C159H202F6N34O19S — CID 157289741

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;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
SMILESCC(=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)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.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(OC2CCN(CC(F)(F)F)CC2)ncn1
InChIInChI=1S/C24H30F3N5O3.C24H30N4O3.C23H28F3N5O2.C23H29N5O3.C22H29N5O4S.C22H29N5O2.C21H27N5O2/c25-24(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;1-17(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)27-11-16(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/h1-4,11,16,19-20,33H,5-10,12-15H2,(H,28,34);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);2-5,9,15-16,20,28H,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)/t19-;22-;4*20-;19-/m0000000/s1
InChIKeyBAQUMZUWFCKRAY-JMLGUKQZSA-N
MW3039.64 g/mol
LogP8.48
Rot. Bonds54

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;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

(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 (PubChem CID 157289741) has the molecular formula C159H202F6N34O19S and a molecular weight of 3039.64 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;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.

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;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
PubChem CID157289741
Molecular FormulaC159H202F6N34O19S
Molecular Weight3039.64 g/mol
Exact Mass3037.55
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;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
SMILESCC(=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)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.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(OC2CCN(CC(F)(F)F)CC2)ncn1
InChIInChI=1S/C24H30F3N5O3.C24H30N4O3.C23H28F3N5O2.C23H29N5O3.C22H29N5O4S.C22H29N5O2.C21H27N5O2/c25-24(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;1-17(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)27-11-16(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/h1-4,11,16,19-20,33H,5-10,12-15H2,(H,28,34);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);2-5,9,15-16,20,28H,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)/t19-;22-;4*20-;19-/m0000000/s1
InChIKeyBAQUMZUWFCKRAY-JMLGUKQZSA-N
XLogP8.48
TPSA644.54 Ų
H-Bond Donors15
H-Bond Acceptors45
Rotatable Bonds54
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003039.64
LogP ≤ 58.48
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1045

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;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 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
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
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
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylmethyl)pyridine-4-carboxamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxan-4-yloxy)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 158705414
CID 158725097
CID 158725097

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;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?
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;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) 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;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.
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;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?
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;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 is 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)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.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(OC2CCN(CC(F)(F)F)CC2)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;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?
The InChIKey is BAQUMZUWFCKRAY-JMLGUKQZSA-N. The full InChI is InChI=1S/C24H30F3N5O3.C24H30N4O3.C23H28F3N5O2.C23H29N5O3.C22H29N5O4S.C22H29N5O2.C21H27N5O2/c25-24(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;1-17(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)27-11-16(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/h1-4,11,16,19-20,33H,5-10,12-15H2,(H,28,34);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);2-5,9,15-16,20,28H,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)/t19-;22-;4*20-;19-/m0000000/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;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?
(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 has a molecular weight of 3039.64 g/mol, XLogP of 8.48, 54 rotatable bonds, 15 hydrogen bond donors, and 45 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;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 is sourced from PubChem (CID 157289741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).