1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-4-methoxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-methoxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one

C159H163Cl7F10N28O21 — CID 158429366

IUPAC1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-4-methoxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-methoxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESCC1(C)CC(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)CCO1.CC1CC(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)CCO1.COCC[C@H](C)Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.COC[C@H](c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(NC3CCOCC3)n2)cc1=O.O=c1cc(-c2ccnc(N[C@H]3CCOC[C@@H]3F)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1.O=c1cc(-c2ccnc(N[C@H]3CCOC[C@H]3F)n2)ccn1[C@@H](CO)c1ccc(Cl)c(F)c1.O=c1cc(-c2nc(NC3CCOCC3)ncc2F)ccn1[C@H](CCO)c1ccc(Cl)c(F)c1
InChIInChI=1S/C24H26ClFN4O3.C23H23ClF2N4O3.2C23H24ClFN4O3.2C22H21ClF2N4O3.C22H24ClFN4O3/c1-24(2)13-17(7-10-33-24)28-23-27-8-5-20(29-23)15-6-9-30(22(32)12-15)21(14-31)16-3-4-18(25)19(26)11-16;24-17-2-1-14(11-18(17)25)20(4-8-31)30-7-3-15(12-21(30)32)22-19(26)13-27-23(29-22)28-16-5-9-33-10-6-16;1-31-14-21(16-2-3-18(24)19(25)12-16)29-9-5-15(13-22(29)30)20-4-8-26-23(28-20)27-17-6-10-32-11-7-17;1-14-10-17(6-9-32-14)27-23-26-7-4-20(28-23)15-5-8-29(22(31)12-15)21(13-30)16-2-3-18(24)19(25)11-16;2*23-15-2-1-14(9-16(15)24)20(11-30)29-7-4-13(10-21(29)31)18-3-6-26-22(27-18)28-19-5-8-32-12-17(19)25;1-14(7-10-31-2)26-22-25-8-5-19(27-22)15-6-9-28(21(30)12-15)20(13-29)16-3-4-17(23)18(24)11-16/h3-6,8-9,11-12,17,21,31H,7,10,13-14H2,1-2H3,(H,27,28,29);1-3,7,11-13,16,20,31H,4-6,8-10H2,(H,27,28,29);2-5,8-9,12-13,17,21H,6-7,10-11,14H2,1H3,(H,26,27,28);2-5,7-8,11-12,14,17,21,30H,6,9-10,13H2,1H3,(H,26,27,28);2*1-4,6-7,9-10,17,19-20,30H,5,8,11-12H2,(H,26,27,28);3-6,8-9,11-12,14,20,29H,7,10,13H2,1-2H3,(H,25,26,27)/t17?,21-;20-;21-;14?,17?,21-;17-,19+,20+;17-,19-,20+;14-,20+/m1111100/s1
InChIKeyHBLUDWFCZFCNBC-KAQXHJCKSA-N
MW3240.38 g/mol
LogP25.39
Rot. Bonds47

About 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-4-methoxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-methoxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one

1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-4-methoxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-methoxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 158429366) has the molecular formula C159H163Cl7F10N28O21 and a molecular weight of 3240.38 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-4-methoxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-methoxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-4-methoxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-methoxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
PubChem CID158429366
Molecular FormulaC159H163Cl7F10N28O21
Molecular Weight3240.38 g/mol
Exact Mass3235.02
IUPAC Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-4-methoxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-methoxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESCC1(C)CC(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)CCO1.CC1CC(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)CCO1.COCC[C@H](C)Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.COC[C@H](c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(NC3CCOCC3)n2)cc1=O.O=c1cc(-c2ccnc(N[C@H]3CCOC[C@@H]3F)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1.O=c1cc(-c2ccnc(N[C@H]3CCOC[C@H]3F)n2)ccn1[C@@H](CO)c1ccc(Cl)c(F)c1.O=c1cc(-c2nc(NC3CCOCC3)ncc2F)ccn1[C@H](CCO)c1ccc(Cl)c(F)c1
InChIInChI=1S/C24H26ClFN4O3.C23H23ClF2N4O3.2C23H24ClFN4O3.2C22H21ClF2N4O3.C22H24ClFN4O3/c1-24(2)13-17(7-10-33-24)28-23-27-8-5-20(29-23)15-6-9-30(22(32)12-15)21(14-31)16-3-4-18(25)19(26)11-16;24-17-2-1-14(11-18(17)25)20(4-8-31)30-7-3-15(12-21(30)32)22-19(26)13-27-23(29-22)28-16-5-9-33-10-6-16;1-31-14-21(16-2-3-18(24)19(25)12-16)29-9-5-15(13-22(29)30)20-4-8-26-23(28-20)27-17-6-10-32-11-7-17;1-14-10-17(6-9-32-14)27-23-26-7-4-20(28-23)15-5-8-29(22(31)12-15)21(13-30)16-2-3-18(24)19(25)11-16;2*23-15-2-1-14(9-16(15)24)20(11-30)29-7-4-13(10-21(29)31)18-3-6-26-22(27-18)28-19-5-8-32-12-17(19)25;1-14(7-10-31-2)26-22-25-8-5-19(27-22)15-6-9-28(21(30)12-15)20(13-29)16-3-4-17(23)18(24)11-16/h3-6,8-9,11-12,17,21,31H,7,10,13-14H2,1-2H3,(H,27,28,29);1-3,7,11-13,16,20,31H,4-6,8-10H2,(H,27,28,29);2-5,8-9,12-13,17,21H,6-7,10-11,14H2,1H3,(H,26,27,28);2-5,7-8,11-12,14,17,21,30H,6,9-10,13H2,1H3,(H,26,27,28);2*1-4,6-7,9-10,17,19-20,30H,5,8,11-12H2,(H,26,27,28);3-6,8-9,11-12,14,20,29H,7,10,13H2,1-2H3,(H,25,26,27)/t17?,21-;20-;21-;14?,17?,21-;17-,19+,20+;17-,19-,20+;14-,20+/m1111100/s1
InChIKeyHBLUDWFCZFCNBC-KAQXHJCKSA-N
XLogP25.39
TPSA613.89 Ų
H-Bond Donors13
H-Bond Acceptors49
Rotatable Bonds47
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003240.38
LogP ≤ 525.39
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1049

Analyze 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-4-methoxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-methoxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one with MolForge

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Related Compounds

1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-5-fluoro-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160678
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-3-fluoro-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160679
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-5-methyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160884
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-6-methyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160931
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
CID 89794964
1-((S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-(((3S,4S)-3-fluorotetrahydro-2H-pyran-4-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one
CID 71727134
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-fluoro-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727258
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-fluoro-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727259
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-methyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727813
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4R)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one
CID 84973094
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-methyl-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727694
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3-fluorooxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
CID 78160624

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-4-methoxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-methoxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-4-methoxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-methoxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (CID 158429366) is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-4-methoxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-methoxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-4-methoxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-methoxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-4-methoxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-methoxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is CC1(C)CC(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)CCO1.CC1CC(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)CCO1.COCC[C@H](C)Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.COC[C@H](c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(NC3CCOCC3)n2)cc1=O.O=c1cc(-c2ccnc(N[C@H]3CCOC[C@@H]3F)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1.O=c1cc(-c2ccnc(N[C@H]3CCOC[C@H]3F)n2)ccn1[C@@H](CO)c1ccc(Cl)c(F)c1.O=c1cc(-c2nc(NC3CCOCC3)ncc2F)ccn1[C@H](CCO)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-4-methoxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-methoxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is HBLUDWFCZFCNBC-KAQXHJCKSA-N. The full InChI is InChI=1S/C24H26ClFN4O3.C23H23ClF2N4O3.2C23H24ClFN4O3.2C22H21ClF2N4O3.C22H24ClFN4O3/c1-24(2)13-17(7-10-33-24)28-23-27-8-5-20(29-23)15-6-9-30(22(32)12-15)21(14-31)16-3-4-18(25)19(26)11-16;24-17-2-1-14(11-18(17)25)20(4-8-31)30-7-3-15(12-21(30)32)22-19(26)13-27-23(29-22)28-16-5-9-33-10-6-16;1-31-14-21(16-2-3-18(24)19(25)12-16)29-9-5-15(13-22(29)30)20-4-8-26-23(28-20)27-17-6-10-32-11-7-17;1-14-10-17(6-9-32-14)27-23-26-7-4-20(28-23)15-5-8-29(22(31)12-15)21(13-30)16-2-3-18(24)19(25)11-16;2*23-15-2-1-14(9-16(15)24)20(11-30)29-7-4-13(10-21(29)31)18-3-6-26-22(27-18)28-19-5-8-32-12-17(19)25;1-14(7-10-31-2)26-22-25-8-5-19(27-22)15-6-9-28(21(30)12-15)20(13-29)16-3-4-17(23)18(24)11-16/h3-6,8-9,11-12,17,21,31H,7,10,13-14H2,1-2H3,(H,27,28,29);1-3,7,11-13,16,20,31H,4-6,8-10H2,(H,27,28,29);2-5,8-9,12-13,17,21H,6-7,10-11,14H2,1H3,(H,26,27,28);2-5,7-8,11-12,14,17,21,30H,6,9-10,13H2,1H3,(H,26,27,28);2*1-4,6-7,9-10,17,19-20,30H,5,8,11-12H2,(H,26,27,28);3-6,8-9,11-12,14,20,29H,7,10,13H2,1-2H3,(H,25,26,27)/t17?,21-;20-;21-;14?,17?,21-;17-,19+,20+;17-,19-,20+;14-,20+/m1111100/s1.
What are the key properties of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-4-methoxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-methoxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-4-methoxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-methoxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 3240.38 g/mol, XLogP of 25.39, 47 rotatable bonds, 13 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2,2-dimethyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(3R,4S)-3-fluorooxan-4-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-4-methoxybutan-2-yl]amino]pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyloxan-4-yl)amino]pyrimidin-4-yl]pyridin-2-one;1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-methoxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 158429366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).