(2S)-3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol

C23H27F2N9O4 — CID 146468632

About (2S)-3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol

(2S)-3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol (PubChem CID 146468632) has the molecular formula C23H27F2N9O4 and a molecular weight of 531.52 g/mol. Its IUPAC name is (2S)-3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol
• PubChem CID: 146468632
• Molecular Formula: C23H27F2N9O4
• Molecular Weight: 531.52 g/mol
• Exact Mass: 531.22
• IUPAC Name: (2S)-3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol
• SMILES: Nc1nc(NCCN2CCN(c3cc(OC[C@@H](O)CO)c(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C23H27F2N9O4/c24-15-10-16(25)19(38-13-14(36)12-35)11-17(15)33-7-5-32(6-8-33)4-3-27-22-29-21(26)34-23(30-22)28-20(31-34)18-2-1-9-37-18/h1-2,9-11,14,35-36H,3-8,12-13H2,(H3,26,27,28,29,30,31)/t14-/m0/s1
• InChIKey: SIVZONZLRBPMTF-AWEZNQCLSA-N
• XLogP: 0.61
• TPSA: 163.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.52
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol?

The IUPAC name of (2S)-3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol (CID 146468632) is (2S)-3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol.

What is the SMILES notation for (2S)-3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol?

The canonical SMILES for (2S)-3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol is Nc1nc(NCCN2CCN(c3cc(OC[C@@H](O)CO)c(F)cc3F)CC2)nc2nc(-c3ccco3)nn12.

What is the InChIKey of (2S)-3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol?

The InChIKey is SIVZONZLRBPMTF-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H27F2N9O4/c24-15-10-16(25)19(38-13-14(36)12-35)11-17(15)33-7-5-32(6-8-33)4-3-27-22-29-21(26)34-23(30-22)28-20(31-34)18-2-1-9-37-18/h1-2,9-11,14,35-36H,3-8,12-13H2,(H3,26,27,28,29,30,31)/t14-/m0/s1.

What are the key properties of (2S)-3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol?

(2S)-3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol has a molecular weight of 531.52 g/mol, XLogP of 0.61, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[5-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]piperazin-1-yl]-2,4-difluorophenoxy]propane-1,2-diol is sourced from PubChem (CID 146468632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).