2-[[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]methyl]morpholine-4-carboxylic acid

C28H30FN9O6S — CID 135346626

About 2-[[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]methyl]morpholine-4-carboxylic acid

2-[[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]methyl]morpholine-4-carboxylic acid (PubChem CID 135346626) has the molecular formula C28H30FN9O6S and a molecular weight of 639.67 g/mol. Its IUPAC name is 2-[[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]methyl]morpholine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]methyl]morpholine-4-carboxylic acid
• PubChem CID: 135346626
• Molecular Formula: C28H30FN9O6S
• Molecular Weight: 639.67 g/mol
• Exact Mass: 639.20
• IUPAC Name: 2-[[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]methyl]morpholine-4-carboxylic acid
• SMILES: Nc1nc2c(sc(=O)n2CCN2CCN(c3ccc(OCC4CN(C(=O)O)CCO4)cc3F)CC2)c2nc(-c3ccco3)nn12
• InChI: InChI=1S/C28H30FN9O6S/c29-19-14-17(44-16-18-15-36(27(39)40)11-13-42-18)3-4-20(19)35-8-5-34(6-9-35)7-10-37-24-22(45-28(37)41)25-31-23(21-2-1-12-43-21)33-38(25)26(30)32-24/h1-4,12,14,18H,5-11,13,15-16H2,(H2,30,32)(H,39,40)
• InChIKey: HXZPQKIPWKLUNH-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 169.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.67
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]methyl]morpholine-4-carboxylic acid?

The IUPAC name of 2-[[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]methyl]morpholine-4-carboxylic acid (CID 135346626) is 2-[[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]methyl]morpholine-4-carboxylic acid.

What is the SMILES notation for 2-[[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]methyl]morpholine-4-carboxylic acid?

The canonical SMILES for 2-[[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]methyl]morpholine-4-carboxylic acid is Nc1nc2c(sc(=O)n2CCN2CCN(c3ccc(OCC4CN(C(=O)O)CCO4)cc3F)CC2)c2nc(-c3ccco3)nn12.

What is the InChIKey of 2-[[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]methyl]morpholine-4-carboxylic acid?

The InChIKey is HXZPQKIPWKLUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN9O6S/c29-19-14-17(44-16-18-15-36(27(39)40)11-13-42-18)3-4-20(19)35-8-5-34(6-9-35)7-10-37-24-22(45-28(37)41)25-31-23(21-2-1-12-43-21)33-38(25)26(30)32-24/h1-4,12,14,18H,5-11,13,15-16H2,(H2,30,32)(H,39,40).

What are the key properties of 2-[[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]methyl]morpholine-4-carboxylic acid?

2-[[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]methyl]morpholine-4-carboxylic acid has a molecular weight of 639.67 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 135346626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).