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

C24H30FN5O5S — CID 178120788

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

2-[3-fluoro-4-[[2-(4-morpholin-4-ylpiperidin-1-yl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 178120788) has the molecular formula C24H30FN5O5S and a molecular weight of 519.60 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[2-(4-morpholin-4-ylpiperidin-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-[3-fluoro-4-[[2-(4-morpholin-4-ylpiperidin-1-yl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
• PubChem CID: 178120788
• Molecular Formula: C24H30FN5O5S
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.20
• IUPAC Name: 2-[3-fluoro-4-[[2-(4-morpholin-4-ylpiperidin-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(N4CCOCC4)CC3)nc3c2S(=O)(=O)CCC3)c(F)c1
• InChI: InChI=1S/C24H30FN5O5S/c25-18-14-16(15-21(31)32)3-4-19(18)26-23-22-20(2-1-13-36(22,33)34)27-24(28-23)30-7-5-17(6-8-30)29-9-11-35-12-10-29/h3-4,14,17H,1-2,5-13,15H2,(H,31,32)(H,26,27,28)
• InChIKey: YMDZERUVXSDXMR-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[2-(4-morpholin-4-ylpiperidin-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-[3-fluoro-4-[[2-(4-morpholin-4-ylpiperidin-1-yl)-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid (CID 178120788) is 2-[3-fluoro-4-[[2-(4-morpholin-4-ylpiperidin-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-[3-fluoro-4-[[2-(4-morpholin-4-ylpiperidin-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-[3-fluoro-4-[[2-(4-morpholin-4-ylpiperidin-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(N4CCOCC4)CC3)nc3c2S(=O)(=O)CCC3)c(F)c1.

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

The InChIKey is YMDZERUVXSDXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O5S/c25-18-14-16(15-21(31)32)3-4-19(18)26-23-22-20(2-1-13-36(22,33)34)27-24(28-23)30-7-5-17(6-8-30)29-9-11-35-12-10-29/h3-4,14,17H,1-2,5-13,15H2,(H,31,32)(H,26,27,28).

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

2-[3-fluoro-4-[[2-(4-morpholin-4-ylpiperidin-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 519.60 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[[2-(4-morpholin-4-ylpiperidin-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 178120788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).