(2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;tert-butyl (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid;(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoic acid;oxan-4-amine;hydrochloride

C97H106Cl7F2N17O18 — CID 165018859

IUPAC(2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;tert-butyl (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid;(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoic acid;oxan-4-amine;hydrochloride
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1.COc1cc(F)cc([C@H](N)CO)c1.C[C@H](C(=O)O)N1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2C1=O.C[C@H](C(=O)O)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.C[C@H](C(=O)OC(C)(C)C)N1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2C1=O.Cl.NC1CCOCC1
InChIInChI=1S/C29H31ClFN5O5.C20H21ClN4O4.C19H19Cl2N3O3.C15H11Cl2N3O3.C9H12FNO2.C5H11NO.ClH/c1-16(27(38)34-25(15-37)19-9-20(31)12-22(10-19)40-2)36-14-18-4-3-17(11-23(18)28(36)39)26-24(30)13-32-29(35-26)33-21-5-7-41-8-6-21;1-11(19(27)28)25-10-13-3-2-12(8-15(13)18(25)26)17-16(21)9-22-20(24-17)23-14-4-6-29-7-5-14;1-10(17(26)27-19(2,3)4)24-9-12-6-5-11(7-13(12)16(24)25)15-14(20)8-22-18(21)23-15;1-7(14(22)23)20-6-9-3-2-8(4-10(9)13(20)21)12-11(16)5-18-15(17)19-12;1-13-8-3-6(9(11)5-12)2-7(10)4-8;6-5-1-3-7-4-2-5;/h3-4,9-13,16,21,25,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35);2-3,8-9,11,14H,4-7,10H2,1H3,(H,27,28)(H,22,23,24);5-8,10H,9H2,1-4H3;2-5,7H,6H2,1H3,(H,22,23);2-4,9,12H,5,11H2,1H3;5H,1-4,6H2;1H/t16-,25-;11-;10-;7-;9-;;/m11111../s1
InChIKeyFZCUUPNAMCGPPP-KXSAORCGSA-N
MW2084.18 g/mol
LogP14.93
Rot. Bonds23

About (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;tert-butyl (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid;(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoic acid;oxan-4-amine;hydrochloride

(2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;tert-butyl (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid;(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoic acid;oxan-4-amine;hydrochloride (PubChem CID 165018859) has the molecular formula C97H106Cl7F2N17O18 and a molecular weight of 2084.18 g/mol. Its IUPAC name is (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;tert-butyl (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid;(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoic acid;oxan-4-amine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;tert-butyl (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid;(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoic acid;oxan-4-amine;hydrochloride
PubChem CID165018859
Molecular FormulaC97H106Cl7F2N17O18
Molecular Weight2084.18 g/mol
Exact Mass2079.57
IUPAC Name(2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;tert-butyl (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid;(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoic acid;oxan-4-amine;hydrochloride
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1.COc1cc(F)cc([C@H](N)CO)c1.C[C@H](C(=O)O)N1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2C1=O.C[C@H](C(=O)O)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.C[C@H](C(=O)OC(C)(C)C)N1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2C1=O.Cl.NC1CCOCC1
InChIInChI=1S/C29H31ClFN5O5.C20H21ClN4O4.C19H19Cl2N3O3.C15H11Cl2N3O3.C9H12FNO2.C5H11NO.ClH/c1-16(27(38)34-25(15-37)19-9-20(31)12-22(10-19)40-2)36-14-18-4-3-17(11-23(18)28(36)39)26-24(30)13-32-29(35-26)33-21-5-7-41-8-6-21;1-11(19(27)28)25-10-13-3-2-12(8-15(13)18(25)26)17-16(21)9-22-20(24-17)23-14-4-6-29-7-5-14;1-10(17(26)27-19(2,3)4)24-9-12-6-5-11(7-13(12)16(24)25)15-14(20)8-22-18(21)23-15;1-7(14(22)23)20-6-9-3-2-8(4-10(9)13(20)21)12-11(16)5-18-15(17)19-12;1-13-8-3-6(9(11)5-12)2-7(10)4-8;6-5-1-3-7-4-2-5;/h3-4,9-13,16,21,25,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35);2-3,8-9,11,14H,4-7,10H2,1H3,(H,27,28)(H,22,23,24);5-8,10H,9H2,1-4H3;2-5,7H,6H2,1H3,(H,22,23);2-4,9,12H,5,11H2,1H3;5H,1-4,6H2;1H/t16-,25-;11-;10-;7-;9-;;/m11111../s1
InChIKeyFZCUUPNAMCGPPP-KXSAORCGSA-N
XLogP14.93
TPSA477.07 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002084.18
LogP ≤ 514.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Analyze (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;tert-butyl (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid;(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoic acid;oxan-4-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Beroterkib anhydrous
CID 129053037
US10457669, Example 675
CID 129052985
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
CID 129053157
(2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 129053546
US10457669, Example 1072
CID 129078139
(2R)-2-[5-[5-chloro-2-(oxetan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 129078194
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-2-hydroxyethyl]propanamide
CID 129078444
US10457669, Example 934
CID 137478452
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide
CID 164622864
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxypropyl]acetamide
CID 164619946
US10457669, Example 663
CID 129052956
US10457669, Example 673
CID 129053380

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;tert-butyl (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid;(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoic acid;oxan-4-amine;hydrochloride?
The IUPAC name of (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;tert-butyl (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid;(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoic acid;oxan-4-amine;hydrochloride (CID 165018859) is (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;tert-butyl (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid;(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoic acid;oxan-4-amine;hydrochloride.
What is the SMILES notation for (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;tert-butyl (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid;(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoic acid;oxan-4-amine;hydrochloride?
The canonical SMILES for (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;tert-butyl (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid;(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoic acid;oxan-4-amine;hydrochloride is COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1.COc1cc(F)cc([C@H](N)CO)c1.C[C@H](C(=O)O)N1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2C1=O.C[C@H](C(=O)O)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.C[C@H](C(=O)OC(C)(C)C)N1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2C1=O.Cl.NC1CCOCC1.
What is the InChIKey of (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;tert-butyl (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid;(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoic acid;oxan-4-amine;hydrochloride?
The InChIKey is FZCUUPNAMCGPPP-KXSAORCGSA-N. The full InChI is InChI=1S/C29H31ClFN5O5.C20H21ClN4O4.C19H19Cl2N3O3.C15H11Cl2N3O3.C9H12FNO2.C5H11NO.ClH/c1-16(27(38)34-25(15-37)19-9-20(31)12-22(10-19)40-2)36-14-18-4-3-17(11-23(18)28(36)39)26-24(30)13-32-29(35-26)33-21-5-7-41-8-6-21;1-11(19(27)28)25-10-13-3-2-12(8-15(13)18(25)26)17-16(21)9-22-20(24-17)23-14-4-6-29-7-5-14;1-10(17(26)27-19(2,3)4)24-9-12-6-5-11(7-13(12)16(24)25)15-14(20)8-22-18(21)23-15;1-7(14(22)23)20-6-9-3-2-8(4-10(9)13(20)21)12-11(16)5-18-15(17)19-12;1-13-8-3-6(9(11)5-12)2-7(10)4-8;6-5-1-3-7-4-2-5;/h3-4,9-13,16,21,25,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35);2-3,8-9,11,14H,4-7,10H2,1H3,(H,27,28)(H,22,23,24);5-8,10H,9H2,1-4H3;2-5,7H,6H2,1H3,(H,22,23);2-4,9,12H,5,11H2,1H3;5H,1-4,6H2;1H/t16-,25-;11-;10-;7-;9-;;/m11111../s1.
What are the key properties of (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;tert-butyl (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid;(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoic acid;oxan-4-amine;hydrochloride?
(2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;tert-butyl (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid;(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoic acid;oxan-4-amine;hydrochloride has a molecular weight of 2084.18 g/mol, XLogP of 14.93, 23 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;tert-butyl (2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid;(2R)-2-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoic acid;oxan-4-amine;hydrochloride is sourced from PubChem (CID 165018859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).