2-amino-3-[4-[4-[1-[4-chloro-2-(3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride

C29H21Cl2F4N3O3S — CID 154957017

About 2-amino-3-[4-[4-[1-[4-chloro-2-(3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride

2-amino-3-[4-[4-[1-[4-chloro-2-(3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride (PubChem CID 154957017) has the molecular formula C29H21Cl2F4N3O3S and a molecular weight of 638.47 g/mol. Its IUPAC name is 2-amino-3-[4-[4-[1-[4-chloro-2-(3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-3-[4-[4-[1-[4-chloro-2-(3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
• PubChem CID: 154957017
• Molecular Formula: C29H21Cl2F4N3O3S
• Molecular Weight: 638.47 g/mol
• Exact Mass: 637.06
• IUPAC Name: 2-amino-3-[4-[4-[1-[4-chloro-2-(3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride
• SMILES: Cl.NC(Cc1ccc(-c2csc3c(OC(c4ccc(Cl)cc4-c4cccc(F)c4)C(F)(F)F)ncnc23)cc1)C(=O)O
• InChI: InChI=1S/C29H20ClF4N3O3S.ClH/c30-18-8-9-20(21(12-18)17-2-1-3-19(31)11-17)26(29(32,33)34)40-27-25-24(36-14-37-27)22(13-41-25)16-6-4-15(5-7-16)10-23(35)28(38)39;/h1-9,11-14,23,26H,10,35H2,(H,38,39);1H
• InChIKey: LGSUMIPMANVZRJ-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 98.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.47
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[4-[1-[4-chloro-2-(3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride?

The IUPAC name of 2-amino-3-[4-[4-[1-[4-chloro-2-(3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride (CID 154957017) is 2-amino-3-[4-[4-[1-[4-chloro-2-(3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride.

What is the SMILES notation for 2-amino-3-[4-[4-[1-[4-chloro-2-(3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride?

The canonical SMILES for 2-amino-3-[4-[4-[1-[4-chloro-2-(3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride is Cl.NC(Cc1ccc(-c2csc3c(OC(c4ccc(Cl)cc4-c4cccc(F)c4)C(F)(F)F)ncnc23)cc1)C(=O)O.

What is the InChIKey of 2-amino-3-[4-[4-[1-[4-chloro-2-(3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride?

The InChIKey is LGSUMIPMANVZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF4N3O3S.ClH/c30-18-8-9-20(21(12-18)17-2-1-3-19(31)11-17)26(29(32,33)34)40-27-25-24(36-14-37-27)22(13-41-25)16-6-4-15(5-7-16)10-23(35)28(38)39;/h1-9,11-14,23,26H,10,35H2,(H,38,39);1H.

What are the key properties of 2-amino-3-[4-[4-[1-[4-chloro-2-(3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride?

2-amino-3-[4-[4-[1-[4-chloro-2-(3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride has a molecular weight of 638.47 g/mol, XLogP of 7.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[4-[4-[1-[4-chloro-2-(3-fluorophenyl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 154957017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).