2-[(4R)-2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid

C27H26F4N4O4S — CID 142284616

About 2-[(4R)-2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid

2-[(4R)-2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid (PubChem CID 142284616) has the molecular formula C27H26F4N4O4S and a molecular weight of 578.59 g/mol. Its IUPAC name is 2-[(4R)-2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R)-2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid
• PubChem CID: 142284616
• Molecular Formula: C27H26F4N4O4S
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.16
• IUPAC Name: 2-[(4R)-2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid
• SMILES: COc1cc(N2CCN(C3=Nc4ccsc4[C@@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)ccc1F
• InChI: InChI=1S/C27H26F4N4O4S/c1-38-22-6-3-16(27(29,30)31)13-20(22)35-21(15-24(36)37)25-19(7-12-40-25)32-26(35)34-10-8-33(9-11-34)17-4-5-18(28)23(14-17)39-2/h3-7,12-14,21H,8-11,15H2,1-2H3,(H,36,37)/t21-/m1/s1
• InChIKey: VNJGGJODFUACTE-OAQYLSRUSA-N
• XLogP: 5.77
• TPSA: 77.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid?

The IUPAC name of 2-[(4R)-2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid (CID 142284616) is 2-[(4R)-2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid.

What is the SMILES notation for 2-[(4R)-2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid?

The canonical SMILES for 2-[(4R)-2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid is COc1cc(N2CCN(C3=Nc4ccsc4[C@@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)ccc1F.

What is the InChIKey of 2-[(4R)-2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid?

The InChIKey is VNJGGJODFUACTE-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H26F4N4O4S/c1-38-22-6-3-16(27(29,30)31)13-20(22)35-21(15-24(36)37)25-19(7-12-40-25)32-26(35)34-10-8-33(9-11-34)17-4-5-18(28)23(14-17)39-2/h3-7,12-14,21H,8-11,15H2,1-2H3,(H,36,37)/t21-/m1/s1.

What are the key properties of 2-[(4R)-2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid?

2-[(4R)-2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid has a molecular weight of 578.59 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid is sourced from PubChem (CID 142284616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).