2-[4-[[2-[4-(3-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid

C26H27FN4O4S — CID 178120919

About 2-[4-[[2-[4-(3-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[2-[4-(3-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 178120919) has the molecular formula C26H27FN4O4S and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-[4-[[2-[4-(3-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[4-(3-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
• PubChem CID: 178120919
• Molecular Formula: C26H27FN4O4S
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.17
• IUPAC Name: 2-[4-[[2-[4-(3-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
• SMILES: O=C(O)Cc1ccc(Nc2nc(N3CCC(c4cccc(F)c4)CC3)nc3c2S(=O)(=O)CCC3)cc1
• InChI: InChI=1S/C26H27FN4O4S/c27-20-4-1-3-19(16-20)18-10-12-31(13-11-18)26-29-22-5-2-14-36(34,35)24(22)25(30-26)28-21-8-6-17(7-9-21)15-23(32)33/h1,3-4,6-9,16,18H,2,5,10-15H2,(H,32,33)(H,28,29,30)
• InChIKey: RQDCPNLQAMGVKW-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[4-(3-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid?

The IUPAC name of 2-[4-[[2-[4-(3-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid (CID 178120919) is 2-[4-[[2-[4-(3-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[2-[4-(3-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[2-[4-(3-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2nc(N3CCC(c4cccc(F)c4)CC3)nc3c2S(=O)(=O)CCC3)cc1.

What is the InChIKey of 2-[4-[[2-[4-(3-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid?

The InChIKey is RQDCPNLQAMGVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4S/c27-20-4-1-3-19(16-20)18-10-12-31(13-11-18)26-29-22-5-2-14-36(34,35)24(22)25(30-26)28-21-8-6-17(7-9-21)15-23(32)33/h1,3-4,6-9,16,18H,2,5,10-15H2,(H,32,33)(H,28,29,30).

What are the key properties of 2-[4-[[2-[4-(3-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid?

2-[4-[[2-[4-(3-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 510.59 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[4-(3-fluorophenyl)piperidin-1-yl]-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 178120919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).