(3S,4S)-4-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol

C26H31FN8O4 — CID 146467525

About (3S,4S)-4-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol

(3S,4S)-4-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol (PubChem CID 146467525) has the molecular formula C26H31FN8O4 and a molecular weight of 538.58 g/mol. Its IUPAC name is (3S,4S)-4-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol.

Molecular Properties

• Compound Name: (3S,4S)-4-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol
• PubChem CID: 146467525
• Molecular Formula: C26H31FN8O4
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.25
• IUPAC Name: (3S,4S)-4-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol
• SMILES: CN(CCN1CCN(c2ccc(O[C@H]3COC[C@@H]3O)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)cc2n1
• InChI: InChI=1S/C26H31FN8O4/c1-32(26-29-24-14-19(22-3-2-12-38-22)31-35(24)25(28)30-26)6-7-33-8-10-34(11-9-33)20-5-4-17(13-18(20)27)39-23-16-37-15-21(23)36/h2-5,12-14,21,23,36H,6-11,15-16H2,1H3,(H2,28,29,30)/t21-,23-/m0/s1
• InChIKey: ALAUSFQJIYMMPX-GMAHTHKFSA-N
• XLogP: 1.50
• TPSA: 130.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	1.50
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 (3S,4S)-4-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol?

The IUPAC name of (3S,4S)-4-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol (CID 146467525) is (3S,4S)-4-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol.

What is the SMILES notation for (3S,4S)-4-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol?

The canonical SMILES for (3S,4S)-4-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol is CN(CCN1CCN(c2ccc(O[C@H]3COC[C@@H]3O)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)cc2n1.

What is the InChIKey of (3S,4S)-4-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol?

The InChIKey is ALAUSFQJIYMMPX-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H31FN8O4/c1-32(26-29-24-14-19(22-3-2-12-38-22)31-35(24)25(28)30-26)6-7-33-8-10-34(11-9-33)20-5-4-17(13-18(20)27)39-23-16-37-15-21(23)36/h2-5,12-14,21,23,36H,6-11,15-16H2,1H3,(H2,28,29,30)/t21-,23-/m0/s1.

What are the key properties of (3S,4S)-4-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol?

(3S,4S)-4-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol has a molecular weight of 538.58 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorophenoxy]oxolan-3-ol is sourced from PubChem (CID 146467525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).