5-N-[2-[4-[2-fluoro-4-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C23H28FN9O3S — CID 146467295

About 5-N-[2-[4-[2-fluoro-4-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

5-N-[2-[4-[2-fluoro-4-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 146467295) has the molecular formula C23H28FN9O3S and a molecular weight of 529.60 g/mol. Its IUPAC name is 5-N-[2-[4-[2-fluoro-4-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

• Compound Name: 5-N-[2-[4-[2-fluoro-4-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
• PubChem CID: 146467295
• Molecular Formula: C23H28FN9O3S
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.20
• IUPAC Name: 5-N-[2-[4-[2-fluoro-4-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
• SMILES: C[S@@](=O)CCOc1ccc(N2CCN(CCNc3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c(F)c1
• InChI: InChI=1S/C23H28FN9O3S/c1-37(34)14-13-35-16-4-5-18(17(24)15-16)32-10-8-31(9-11-32)7-6-26-22-28-21(25)33-23(29-22)27-20(30-33)19-3-2-12-36-19/h2-5,12,15H,6-11,13-14H2,1H3,(H3,25,26,27,28,29,30)/t37-/m1/s1
• InChIKey: DJTTUKYIXNQMFV-DIPNUNPCSA-N
• XLogP: 1.49
• TPSA: 139.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-[4-[2-fluoro-4-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

The IUPAC name of 5-N-[2-[4-[2-fluoro-4-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 146467295) is 5-N-[2-[4-[2-fluoro-4-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

What is the SMILES notation for 5-N-[2-[4-[2-fluoro-4-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

The canonical SMILES for 5-N-[2-[4-[2-fluoro-4-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is C[S@@](=O)CCOc1ccc(N2CCN(CCNc3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c(F)c1.

What is the InChIKey of 5-N-[2-[4-[2-fluoro-4-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

The InChIKey is DJTTUKYIXNQMFV-DIPNUNPCSA-N. The full InChI is InChI=1S/C23H28FN9O3S/c1-37(34)14-13-35-16-4-5-18(17(24)15-16)32-10-8-31(9-11-32)7-6-26-22-28-21(25)33-23(29-22)27-20(30-33)19-3-2-12-36-19/h2-5,12,15H,6-11,13-14H2,1H3,(H3,25,26,27,28,29,30)/t37-/m1/s1.

What are the key properties of 5-N-[2-[4-[2-fluoro-4-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

5-N-[2-[4-[2-fluoro-4-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 529.60 g/mol, XLogP of 1.49, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[2-[4-[2-fluoro-4-[2-[(R)-methylsulfinyl]ethoxy]phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 146467295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).