(2S)-2-amino-2-(3-fluoro-5-methylphenyl)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-ylmethyl)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-ylmethyl)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

C99H108Cl7F2N15O17 — CID 161265223

IUPAC(2S)-2-amino-2-(3-fluoro-5-methylphenyl)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-ylmethyl)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-ylmethyl)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(CC5CCOCC5)ncc4Cl)cc3C2=O)c1.C[C@H](C(=O)O)N1Cc2ccc(-c3nc(CC4CCOCC4)ncc3Cl)cc2C1=O.C[C@H](C(=O)O)N1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2C1=O.C[C@H](C(=O)OC(C)(C)C)N1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2C1=O.Cc1cc(F)cc([C@H](N)CO)c1.Cl.NC1CCOCC1
InChIInChI=1S/C30H32ClFN4O5.C21H22ClN3O4.C19H19Cl2N3O3.C15H11Cl2N3O3.C9H12FNO.C5H11NO.ClH/c1-17(29(38)34-26(16-37)21-10-22(32)13-23(11-21)40-2)36-15-20-4-3-19(12-24(20)30(36)39)28-25(31)14-33-27(35-28)9-18-5-7-41-8-6-18;1-12(21(27)28)25-11-15-3-2-14(9-16(15)20(25)26)19-17(22)10-23-18(24-19)8-13-4-6-29-7-5-13;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;1-6-2-7(9(11)5-12)4-8(10)3-6;6-5-1-3-7-4-2-5;/h3-4,10-14,17-18,26,37H,5-9,15-16H2,1-2H3,(H,34,38);2-3,9-10,12-13H,4-8,11H2,1H3,(H,27,28);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/t17-,26-;12-;10-;7-;9-;;/m11111../s1
InChIKeyJLCJETVNZBKBRU-ACGDYQRCSA-N
MW2066.21 g/mol
LogP15.99
Rot. Bonds22

About (2S)-2-amino-2-(3-fluoro-5-methylphenyl)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-ylmethyl)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-ylmethyl)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-methylphenyl)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-ylmethyl)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-ylmethyl)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 161265223) has the molecular formula C99H108Cl7F2N15O17 and a molecular weight of 2066.21 g/mol. Its IUPAC name is (2S)-2-amino-2-(3-fluoro-5-methylphenyl)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-ylmethyl)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-ylmethyl)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-methylphenyl)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-ylmethyl)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-ylmethyl)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 CID161265223
Molecular FormulaC99H108Cl7F2N15O17
Molecular Weight2066.21 g/mol
Exact Mass2061.58
IUPAC Name(2S)-2-amino-2-(3-fluoro-5-methylphenyl)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-ylmethyl)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-ylmethyl)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(CC5CCOCC5)ncc4Cl)cc3C2=O)c1.C[C@H](C(=O)O)N1Cc2ccc(-c3nc(CC4CCOCC4)ncc3Cl)cc2C1=O.C[C@H](C(=O)O)N1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2C1=O.C[C@H](C(=O)OC(C)(C)C)N1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2C1=O.Cc1cc(F)cc([C@H](N)CO)c1.Cl.NC1CCOCC1
InChIInChI=1S/C30H32ClFN4O5.C21H22ClN3O4.C19H19Cl2N3O3.C15H11Cl2N3O3.C9H12FNO.C5H11NO.ClH/c1-17(29(38)34-26(16-37)21-10-22(32)13-23(11-21)40-2)36-15-20-4-3-19(12-24(20)30(36)39)28-25(31)14-33-27(35-28)9-18-5-7-41-8-6-18;1-12(21(27)28)25-11-15-3-2-14(9-16(15)20(25)26)19-17(22)10-23-18(24-19)8-13-4-6-29-7-5-13;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;1-6-2-7(9(11)5-12)4-8(10)3-6;6-5-1-3-7-4-2-5;/h3-4,10-14,17-18,26,37H,5-9,15-16H2,1-2H3,(H,34,38);2-3,9-10,12-13H,4-8,11H2,1H3,(H,27,28);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/t17-,26-;12-;10-;7-;9-;;/m11111../s1
InChIKeyJLCJETVNZBKBRU-ACGDYQRCSA-N
XLogP15.99
TPSA443.78 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002066.21
LogP ≤ 515.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Analyze (2S)-2-amino-2-(3-fluoro-5-methylphenyl)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-ylmethyl)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-ylmethyl)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

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Launch Full Analysis

Related Compounds

Beroterkib anhydrous
CID 129053037
(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
(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
US10457669, Example 663
CID 129052956
US10457669, Example 910
CID 129077382
US10457669, Example 460
CID 129077856
US10457669, Example 669
CID 129078067
US10457669, Example 1088
CID 129078191
US10457669, Example 838
CID 129078338
Beroterkib
CID 171390140

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3-fluoro-5-methylphenyl)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-ylmethyl)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-ylmethyl)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-methylphenyl)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-ylmethyl)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-ylmethyl)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 161265223) is (2S)-2-amino-2-(3-fluoro-5-methylphenyl)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-ylmethyl)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-ylmethyl)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-methylphenyl)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-ylmethyl)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-ylmethyl)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-methylphenyl)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-ylmethyl)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-ylmethyl)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(CC5CCOCC5)ncc4Cl)cc3C2=O)c1.C[C@H](C(=O)O)N1Cc2ccc(-c3nc(CC4CCOCC4)ncc3Cl)cc2C1=O.C[C@H](C(=O)O)N1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2C1=O.C[C@H](C(=O)OC(C)(C)C)N1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2C1=O.Cc1cc(F)cc([C@H](N)CO)c1.Cl.NC1CCOCC1.
What is the InChIKey of (2S)-2-amino-2-(3-fluoro-5-methylphenyl)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-ylmethyl)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-ylmethyl)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 JLCJETVNZBKBRU-ACGDYQRCSA-N. The full InChI is InChI=1S/C30H32ClFN4O5.C21H22ClN3O4.C19H19Cl2N3O3.C15H11Cl2N3O3.C9H12FNO.C5H11NO.ClH/c1-17(29(38)34-26(16-37)21-10-22(32)13-23(11-21)40-2)36-15-20-4-3-19(12-24(20)30(36)39)28-25(31)14-33-27(35-28)9-18-5-7-41-8-6-18;1-12(21(27)28)25-11-15-3-2-14(9-16(15)20(25)26)19-17(22)10-23-18(24-19)8-13-4-6-29-7-5-13;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;1-6-2-7(9(11)5-12)4-8(10)3-6;6-5-1-3-7-4-2-5;/h3-4,10-14,17-18,26,37H,5-9,15-16H2,1-2H3,(H,34,38);2-3,9-10,12-13H,4-8,11H2,1H3,(H,27,28);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/t17-,26-;12-;10-;7-;9-;;/m11111../s1.
What are the key properties of (2S)-2-amino-2-(3-fluoro-5-methylphenyl)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-ylmethyl)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-ylmethyl)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-methylphenyl)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-ylmethyl)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-ylmethyl)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 2066.21 g/mol, XLogP of 15.99, 22 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(3-fluoro-5-methylphenyl)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-ylmethyl)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-ylmethyl)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 161265223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).