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

C27H27F4N5O4S — CID 138720380

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

2-[7-fluoro-2-[4-(4-methoxy-2-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid (PubChem CID 138720380) has the molecular formula C27H27F4N5O4S and a molecular weight of 593.60 g/mol. Its IUPAC name is 2-[7-fluoro-2-[4-(4-methoxy-2-pyridinyl)-3-methylpiperazin-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-(4-methoxy-2-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid
• PubChem CID: 138720380
• Molecular Formula: C27H27F4N5O4S
• Molecular Weight: 593.60 g/mol
• Exact Mass: 593.17
• IUPAC Name: 2-[7-fluoro-2-[4-(4-methoxy-2-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid
• SMILES: COc1ccnc(N2CCN(C3=Nc4c(csc4F)C(CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2C)c1
• InChI: InChI=1S/C27H27F4N5O4S/c1-15-13-34(8-9-35(15)22-11-17(39-2)6-7-32-22)26-33-24-18(14-41-25(24)28)19(12-23(37)38)36(26)20-10-16(27(29,30)31)4-5-21(20)40-3/h4-7,10-11,14-15,19H,8-9,12-13H2,1-3H3,(H,37,38)
• InChIKey: HHMUKGBRBOUSIJ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 90.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.60
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-2-[4-(4-methoxy-2-pyridinyl)-3-methylpiperazin-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-(4-methoxy-2-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid (CID 138720380) is 2-[7-fluoro-2-[4-(4-methoxy-2-pyridinyl)-3-methylpiperazin-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-(4-methoxy-2-pyridinyl)-3-methylpiperazin-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-(4-methoxy-2-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid is COc1ccnc(N2CCN(C3=Nc4c(csc4F)C(CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2C)c1.

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

The InChIKey is HHMUKGBRBOUSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N5O4S/c1-15-13-34(8-9-35(15)22-11-17(39-2)6-7-32-22)26-33-24-18(14-41-25(24)28)19(12-23(37)38)36(26)20-10-16(27(29,30)31)4-5-21(20)40-3/h4-7,10-11,14-15,19H,8-9,12-13H2,1-3H3,(H,37,38).

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

2-[7-fluoro-2-[4-(4-methoxy-2-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid has a molecular weight of 593.60 g/mol, XLogP of 5.55, 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-(4-methoxy-2-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,4-d]pyrimidin-4-yl]acetic acid is sourced from PubChem (CID 138720380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).