2-[(4R)-6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid

C27H26ClF3N4O3S — CID 159174533

About 2-[(4R)-6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid

2-[(4R)-6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid (PubChem CID 159174533) has the molecular formula C27H26ClF3N4O3S and a molecular weight of 579.04 g/mol. Its IUPAC name is 2-[(4R)-6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4R)-6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid
• PubChem CID: 159174533
• Molecular Formula: C27H26ClF3N4O3S
• Molecular Weight: 579.04 g/mol
• Exact Mass: 578.14
• IUPAC Name: 2-[(4R)-6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid
• SMILES: COc1cccc(N2CCN(C3=Nc4cc(Cl)sc4[C@@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3C)CC2)c1
• InChI: InChI=1S/C27H26ClF3N4O3S/c1-16-6-7-17(27(29,30)31)12-21(16)35-22(15-24(36)37)25-20(14-23(28)39-25)32-26(35)34-10-8-33(9-11-34)18-4-3-5-19(13-18)38-2/h3-7,12-14,22H,8-11,15H2,1-2H3,(H,36,37)/t22-/m1/s1
• InChIKey: VCNJPYJLWXMJSA-JOCHJYFZSA-N
• XLogP: 6.58
• TPSA: 68.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.04
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid?

The IUPAC name of 2-[(4R)-6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid (CID 159174533) is 2-[(4R)-6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid.

What is the SMILES notation for 2-[(4R)-6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid?

The canonical SMILES for 2-[(4R)-6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid is COc1cccc(N2CCN(C3=Nc4cc(Cl)sc4[C@@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3C)CC2)c1.

What is the InChIKey of 2-[(4R)-6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid?

The InChIKey is VCNJPYJLWXMJSA-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H26ClF3N4O3S/c1-16-6-7-17(27(29,30)31)12-21(16)35-22(15-24(36)37)25-20(14-23(28)39-25)32-26(35)34-10-8-33(9-11-34)18-4-3-5-19(13-18)38-2/h3-7,12-14,22H,8-11,15H2,1-2H3,(H,36,37)/t22-/m1/s1.

What are the key properties of 2-[(4R)-6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid?

2-[(4R)-6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid has a molecular weight of 579.04 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid is sourced from PubChem (CID 159174533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).