2-[7-fluoro-2-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid

C26H25F4N5O4S — CID 138720521

About 2-[7-fluoro-2-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid

2-[7-fluoro-2-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid (PubChem CID 138720521) has the molecular formula C26H25F4N5O4S and a molecular weight of 579.58 g/mol. Its IUPAC name is 2-[7-fluoro-2-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-fluoro-2-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid
• PubChem CID: 138720521
• Molecular Formula: C26H25F4N5O4S
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.16
• IUPAC Name: 2-[7-fluoro-2-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid
• SMILES: COc1cncc(N2CCN(C3=Nc4c(csc4F)C(CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1
• InChI: InChI=1S/C26H25F4N5O4S/c1-38-17-10-16(12-31-13-17)33-5-7-34(8-6-33)25-32-23-18(14-40-24(23)27)19(11-22(36)37)35(25)20-9-15(26(28,29)30)3-4-21(20)39-2/h3-4,9-10,12-14,19H,5-8,11H2,1-2H3,(H,36,37)
• InChIKey: ZVMGLOTZSKGPOW-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 90.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-2-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid?

The IUPAC name of 2-[7-fluoro-2-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid (CID 138720521) is 2-[7-fluoro-2-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid.

What is the SMILES notation for 2-[7-fluoro-2-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid?

The canonical SMILES for 2-[7-fluoro-2-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid is COc1cncc(N2CCN(C3=Nc4c(csc4F)C(CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1.

What is the InChIKey of 2-[7-fluoro-2-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid?

The InChIKey is ZVMGLOTZSKGPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N5O4S/c1-38-17-10-16(12-31-13-17)33-5-7-34(8-6-33)25-32-23-18(14-40-24(23)27)19(11-22(36)37)35(25)20-9-15(26(28,29)30)3-4-21(20)39-2/h3-4,9-10,12-14,19H,5-8,11H2,1-2H3,(H,36,37).

What are the key properties of 2-[7-fluoro-2-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid?

2-[7-fluoro-2-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid has a molecular weight of 579.58 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-fluoro-2-[4-(5-methoxy-3-pyridinyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid is sourced from PubChem (CID 138720521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).