2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid

C28H24ClF3N4O4S — CID 154957196

About 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid

2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (PubChem CID 154957196) has the molecular formula C28H24ClF3N4O4S and a molecular weight of 605.04 g/mol. Its IUPAC name is 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
• PubChem CID: 154957196
• Molecular Formula: C28H24ClF3N4O4S
• Molecular Weight: 605.04 g/mol
• Exact Mass: 604.12
• IUPAC Name: 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
• SMILES: Nc1nc(OC(c2ccc(Cl)cc2C2=CCCOC2)C(F)(F)F)c2scc(-c3ccc(CC(N)C(=O)O)cc3)c2n1
• InChI: InChI=1S/C28H24ClF3N4O4S/c29-17-7-8-18(19(11-17)16-2-1-9-39-12-16)24(28(30,31)32)40-25-23-22(35-27(34)36-25)20(13-41-23)15-5-3-14(4-6-15)10-21(33)26(37)38/h2-8,11,13,21,24H,1,9-10,12,33H2,(H,37,38)(H2,34,35,36)
• InChIKey: SHTPVGYYOGKJTQ-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 133.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.04
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?

The IUPAC name of 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (CID 154957196) is 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-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-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?

The canonical SMILES for 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is Nc1nc(OC(c2ccc(Cl)cc2C2=CCCOC2)C(F)(F)F)c2scc(-c3ccc(CC(N)C(=O)O)cc3)c2n1.

What is the InChIKey of 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?

The InChIKey is SHTPVGYYOGKJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF3N4O4S/c29-17-7-8-18(19(11-17)16-2-1-9-39-12-16)24(28(30,31)32)40-25-23-22(35-27(34)36-25)20(13-41-23)15-5-3-14(4-6-15)10-21(33)26(37)38/h2-8,11,13,21,24H,1,9-10,12,33H2,(H,37,38)(H2,34,35,36).

What are the key properties of 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?

2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid has a molecular weight of 605.04 g/mol, XLogP of 6.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[4-[2-amino-4-[1-[4-chloro-2-(3,6-dihydro-2H-pyran-5-yl)phenyl]-2,2,2-trifluoroethoxy]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is sourced from PubChem (CID 154957196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).