2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl 4-methylbenzenesulfonate

C25H27FN6O4S — CID 45258753

About 2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl 4-methylbenzenesulfonate

2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 45258753) has the molecular formula C25H27FN6O4S and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl 4-methylbenzenesulfonate
• PubChem CID: 45258753
• Molecular Formula: C25H27FN6O4S
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.18
• IUPAC Name: 2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl 4-methylbenzenesulfonate
• SMILES: CO[C@H](c1ccc(-c2cnc(N)nc2)cc1)[C@@H](CF)n1cc(CCOS(=O)(=O)c2ccc(C)cc2)nn1
• InChI: InChI=1S/C25H27FN6O4S/c1-17-3-9-22(10-4-17)37(33,34)36-12-11-21-16-32(31-30-21)23(13-26)24(35-2)19-7-5-18(6-8-19)20-14-28-25(27)29-15-20/h3-10,14-16,23-24H,11-13H2,1-2H3,(H2,27,28,29)/t23-,24-/m1/s1
• InChIKey: XIVYBLMKRQNGRT-DNQXCXABSA-N
• XLogP: 3.47
• TPSA: 135.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl 4-methylbenzenesulfonate (CID 45258753) is 2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl 4-methylbenzenesulfonate is CO[C@H](c1ccc(-c2cnc(N)nc2)cc1)[C@@H](CF)n1cc(CCOS(=O)(=O)c2ccc(C)cc2)nn1.

What is the InChIKey of 2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl 4-methylbenzenesulfonate?

The InChIKey is XIVYBLMKRQNGRT-DNQXCXABSA-N. The full InChI is InChI=1S/C25H27FN6O4S/c1-17-3-9-22(10-4-17)37(33,34)36-12-11-21-16-32(31-30-21)23(13-26)24(35-2)19-7-5-18(6-8-19)20-14-28-25(27)29-15-20/h3-10,14-16,23-24H,11-13H2,1-2H3,(H2,27,28,29)/t23-,24-/m1/s1.

What are the key properties of 2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl 4-methylbenzenesulfonate?

2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 526.59 g/mol, XLogP of 3.47, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(1R,2S)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 45258753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).