2-amino-3-[4-[4-[(1R)-1-[4-chloro-2-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid

C32H31ClF3N3O4S — CID 154957190

About 2-amino-3-[4-[4-[(1R)-1-[4-chloro-2-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid

2-amino-3-[4-[4-[(1R)-1-[4-chloro-2-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (PubChem CID 154957190) has the molecular formula C32H31ClF3N3O4S and a molecular weight of 646.13 g/mol. Its IUPAC name is 2-amino-3-[4-[4-[(1R)-1-[4-chloro-2-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[4-[4-[(1R)-1-[4-chloro-2-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
• PubChem CID: 154957190
• Molecular Formula: C32H31ClF3N3O4S
• Molecular Weight: 646.13 g/mol
• Exact Mass: 645.17
• IUPAC Name: 2-amino-3-[4-[4-[(1R)-1-[4-chloro-2-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
• SMILES: CC1(C)C=C(c2cc(Cl)ccc2[C@@H](Oc2ncnc3c(-c4ccc(CC(N)C(=O)O)cc4)csc23)C(F)(F)F)CC(C)(C)O1
• InChI: InChI=1S/C32H31ClF3N3O4S/c1-30(2)13-19(14-31(3,4)43-30)22-12-20(33)9-10-21(22)27(32(34,35)36)42-28-26-25(38-16-39-28)23(15-44-26)18-7-5-17(6-8-18)11-24(37)29(40)41/h5-10,12-13,15-16,24,27H,11,14,37H2,1-4H3,(H,40,41)/t24?,27-/m1/s1
• InChIKey: AFVBCHROHOVLGM-LFHRXCRSSA-N
• XLogP: 8.01
• TPSA: 107.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.13
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[4-[(1R)-1-[4-chloro-2-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?

The IUPAC name of 2-amino-3-[4-[4-[(1R)-1-[4-chloro-2-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (CID 154957190) is 2-amino-3-[4-[4-[(1R)-1-[4-chloro-2-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-amino-3-[4-[4-[(1R)-1-[4-chloro-2-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?

The canonical SMILES for 2-amino-3-[4-[4-[(1R)-1-[4-chloro-2-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is CC1(C)C=C(c2cc(Cl)ccc2[C@@H](Oc2ncnc3c(-c4ccc(CC(N)C(=O)O)cc4)csc23)C(F)(F)F)CC(C)(C)O1.

What is the InChIKey of 2-amino-3-[4-[4-[(1R)-1-[4-chloro-2-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?

The InChIKey is AFVBCHROHOVLGM-LFHRXCRSSA-N. The full InChI is InChI=1S/C32H31ClF3N3O4S/c1-30(2)13-19(14-31(3,4)43-30)22-12-20(33)9-10-21(22)27(32(34,35)36)42-28-26-25(38-16-39-28)23(15-44-26)18-7-5-17(6-8-18)11-24(37)29(40)41/h5-10,12-13,15-16,24,27H,11,14,37H2,1-4H3,(H,40,41)/t24?,27-/m1/s1.

What are the key properties of 2-amino-3-[4-[4-[(1R)-1-[4-chloro-2-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?

2-amino-3-[4-[4-[(1R)-1-[4-chloro-2-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid has a molecular weight of 646.13 g/mol, XLogP of 8.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[4-[4-[(1R)-1-[4-chloro-2-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is sourced from PubChem (CID 154957190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).