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-[[(3R,4R)-3-fluorooxan-4-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-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one

C157H157Cl8F9N28O21 — CID 158078459

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-[[(3R,4R)-3-fluorooxan-4-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-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-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.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cc(Cl)cc(Cl)c1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cc(F)cc(Cl)c1.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(-c2ccnc(N[C@H]3CCOC[C@H]3F)n2)ccn1[C@@H](CO)c1ccc(Cl)c(F)c1
InChIInChI=1S/C24H26ClFN4O3.C23H24ClFN4O3.C22H22Cl2N4O3.3C22H21ClF2N4O3.C22H22ClFN4O3/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;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;23-16-9-15(10-17(24)12-16)20(13-29)28-6-2-14(11-21(28)30)19-1-5-25-22(27-19)26-18-3-7-31-8-4-18;3*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;23-16-9-15(10-17(24)12-16)20(13-29)28-6-2-14(11-21(28)30)19-1-5-25-22(27-19)26-18-3-7-31-8-4-18/h3-6,8-9,11-12,17,21,31H,7,10,13-14H2,1-2H3,(H,27,28,29);2-5,7-8,11-12,14,17,21,30H,6,9-10,13H2,1H3,(H,26,27,28);1-2,5-6,9-12,18,20,29H,3-4,7-8,13H2,(H,25,26,27);3*1-4,6-7,9-10,17,19-20,30H,5,8,11-12H2,(H,26,27,28);1-2,5-6,9-12,18,20,29H,3-4,7-8,13H2,(H,25,26,27)/t17?,21-;14?,17?,21-;;2*17-,19+,20+;17-,19-,20+;/m11.100./s1
InChIKeyFMQROMNCVYEAOE-HTSGJBMTSA-N
MW3226.76 g/mol
LogP24.42
Rot. Bonds42

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-[[(3R,4R)-3-fluorooxan-4-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-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-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-[[(3R,4R)-3-fluorooxan-4-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-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 158078459) has the molecular formula C157H157Cl8F9N28O21 and a molecular weight of 3226.76 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-[[(3R,4R)-3-fluorooxan-4-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-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-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-[[(3R,4R)-3-fluorooxan-4-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-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
PubChem CID158078459
Molecular FormulaC157H157Cl8F9N28O21
Molecular Weight3226.76 g/mol
Exact Mass3220.94
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-[[(3R,4R)-3-fluorooxan-4-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-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-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.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cc(Cl)cc(Cl)c1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cc(F)cc(Cl)c1.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(-c2ccnc(N[C@H]3CCOC[C@H]3F)n2)ccn1[C@@H](CO)c1ccc(Cl)c(F)c1
InChIInChI=1S/C24H26ClFN4O3.C23H24ClFN4O3.C22H22Cl2N4O3.3C22H21ClF2N4O3.C22H22ClFN4O3/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;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;23-16-9-15(10-17(24)12-16)20(13-29)28-6-2-14(11-21(28)30)19-1-5-25-22(27-19)26-18-3-7-31-8-4-18;3*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;23-16-9-15(10-17(24)12-16)20(13-29)28-6-2-14(11-21(28)30)19-1-5-25-22(27-19)26-18-3-7-31-8-4-18/h3-6,8-9,11-12,17,21,31H,7,10,13-14H2,1-2H3,(H,27,28,29);2-5,7-8,11-12,14,17,21,30H,6,9-10,13H2,1H3,(H,26,27,28);1-2,5-6,9-12,18,20,29H,3-4,7-8,13H2,(H,25,26,27);3*1-4,6-7,9-10,17,19-20,30H,5,8,11-12H2,(H,26,27,28);1-2,5-6,9-12,18,20,29H,3-4,7-8,13H2,(H,25,26,27)/t17?,21-;14?,17?,21-;;2*17-,19+,20+;17-,19-,20+;/m11.100./s1
InChIKeyFMQROMNCVYEAOE-HTSGJBMTSA-N
XLogP24.42
TPSA624.89 Ų
H-Bond Donors14
H-Bond Acceptors49
Rotatable Bonds42
Heavy Atoms223
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003226.76
LogP ≤ 524.42
H-Bond Donors ≤ 514
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-[[(3R,4R)-3-fluorooxan-4-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-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one with MolForge

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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-[[(3R,4R)-3-fluorooxan-4-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-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-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-[[(3R,4R)-3-fluorooxan-4-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-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (CID 158078459) 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-[[(3R,4R)-3-fluorooxan-4-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-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-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-[[(3R,4R)-3-fluorooxan-4-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-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-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-[[(3R,4R)-3-fluorooxan-4-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-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-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.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cc(Cl)cc(Cl)c1.O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1cc(F)cc(Cl)c1.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(-c2ccnc(N[C@H]3CCOC[C@H]3F)n2)ccn1[C@@H](CO)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-[[(3R,4R)-3-fluorooxan-4-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-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is FMQROMNCVYEAOE-HTSGJBMTSA-N. The full InChI is InChI=1S/C24H26ClFN4O3.C23H24ClFN4O3.C22H22Cl2N4O3.3C22H21ClF2N4O3.C22H22ClFN4O3/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;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;23-16-9-15(10-17(24)12-16)20(13-29)28-6-2-14(11-21(28)30)19-1-5-25-22(27-19)26-18-3-7-31-8-4-18;3*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;23-16-9-15(10-17(24)12-16)20(13-29)28-6-2-14(11-21(28)30)19-1-5-25-22(27-19)26-18-3-7-31-8-4-18/h3-6,8-9,11-12,17,21,31H,7,10,13-14H2,1-2H3,(H,27,28,29);2-5,7-8,11-12,14,17,21,30H,6,9-10,13H2,1H3,(H,26,27,28);1-2,5-6,9-12,18,20,29H,3-4,7-8,13H2,(H,25,26,27);3*1-4,6-7,9-10,17,19-20,30H,5,8,11-12H2,(H,26,27,28);1-2,5-6,9-12,18,20,29H,3-4,7-8,13H2,(H,25,26,27)/t17?,21-;14?,17?,21-;;2*17-,19+,20+;17-,19-,20+;/m11.100./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-[[(3R,4R)-3-fluorooxan-4-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-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-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-[[(3R,4R)-3-fluorooxan-4-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-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 3226.76 g/mol, XLogP of 24.42, 42 rotatable bonds, 14 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-[[(3R,4R)-3-fluorooxan-4-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-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 158078459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).