(2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid

C54H56Cl2F2N14O9S2 — CID 165058854

About (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid

(2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid (PubChem CID 165058854) has the molecular formula C54H56Cl2F2N14O9S2 and a molecular weight of 1218.17 g/mol. Its IUPAC name is (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid
• PubChem CID: 165058854
• Molecular Formula: C54H56Cl2F2N14O9S2
• Molecular Weight: 1218.17 g/mol
• Exact Mass: 1216.31
• IUPAC Name: (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid
• SMILES: CC(C(=O)O)N1CCc2sc(-c3nc(Nc4ccnn4C)ncc3Cl)cc2C1=O.COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCc3sc(-c4nc(Nc5ccnn5C)ncc4Cl)cc3C2=O)c1.COc1cc(F)cc([C@H](N)CO)c1
• InChI: InChI=1S/C27H27ClFN7O4S.C18H17ClN6O3S.C9H12FNO2/c1-14(25(38)32-20(13-37)15-8-16(29)10-17(9-15)40-3)36-7-5-21-18(26(36)39)11-22(41-21)24-19(28)12-30-27(34-24)33-23-4-6-31-35(23)2;1-9(17(27)28)25-6-4-12-10(16(25)26)7-13(29-12)15-11(19)8-20-18(23-15)22-14-3-5-21-24(14)2;1-13-8-3-6(9(11)5-12)2-7(10)4-8/h4,6,8-12,14,20,37H,5,7,13H2,1-3H3,(H,32,38)(H,30,33,34);3,5,7-9H,4,6H2,1-2H3,(H,27,28)(H,20,22,23);2-4,9,12H,5,11H2,1H3/t14-,20-;;9-/m1.1/s1
• InChIKey: QWFXPTOFNVJEMW-YLBIBZQCSA-N
• XLogP: 7.35
• TPSA: 303.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1218.17
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid?

The IUPAC name of (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid (CID 165058854) is (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid?

The canonical SMILES for (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid is CC(C(=O)O)N1CCc2sc(-c3nc(Nc4ccnn4C)ncc3Cl)cc2C1=O.COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCc3sc(-c4nc(Nc5ccnn5C)ncc4Cl)cc3C2=O)c1.COc1cc(F)cc([C@H](N)CO)c1.

What is the InChIKey of (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid?

The InChIKey is QWFXPTOFNVJEMW-YLBIBZQCSA-N. The full InChI is InChI=1S/C27H27ClFN7O4S.C18H17ClN6O3S.C9H12FNO2/c1-14(25(38)32-20(13-37)15-8-16(29)10-17(9-15)40-3)36-7-5-21-18(26(36)39)11-22(41-21)24-19(28)12-30-27(34-24)33-23-4-6-31-35(23)2;1-9(17(27)28)25-6-4-12-10(16(25)26)7-13(29-12)15-11(19)8-20-18(23-15)22-14-3-5-21-24(14)2;1-13-8-3-6(9(11)5-12)2-7(10)4-8/h4,6,8-12,14,20,37H,5,7,13H2,1-3H3,(H,32,38)(H,30,33,34);3,5,7-9H,4,6H2,1-2H3,(H,27,28)(H,20,22,23);2-4,9,12H,5,11H2,1H3/t14-,20-;;9-/m1.1/s1.

What are the key properties of (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid?

(2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid has a molecular weight of 1218.17 g/mol, XLogP of 7.35, 17 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-2-(3-fluoro-5-methoxyphenyl)ethanol;(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 165058854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).