[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol

C40H54F2N12O6 — CID 91571121

About [(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol

[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol (PubChem CID 91571121) has the molecular formula C40H54F2N12O6 and a molecular weight of 836.95 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol
• PubChem CID: 91571121
• Molecular Formula: C40H54F2N12O6
• Molecular Weight: 836.95 g/mol
• Exact Mass: 836.43
• IUPAC Name: [(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol
• SMILES: CC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1ccc2c(N)ncnn12.C[C@@H]1[C@@H](CO)O[C@@H](c2ccc3c(N)ncnn23)C1(C)C.C[C@@H]1[C@@H](CO)O[C@@H](c2ccc3c(N)ncnn23)[C@]1(C)F
• InChI: InChI=1S/C14H20N4O2.2C13H17FN4O2/c1-8-11(6-19)20-12(14(8,2)3)9-4-5-10-13(15)16-7-17-18(9)10;1-13(2)10(14)9(5-19)20-11(13)7-3-4-8-12(15)16-6-17-18(7)8;1-7-10(5-19)20-11(13(7,2)14)8-3-4-9-12(15)16-6-17-18(8)9/h4-5,7-8,11-12,19H,6H2,1-3H3,(H2,15,16,17);3-4,6,9-11,19H,5H2,1-2H3,(H2,15,16,17);3-4,6-7,10-11,19H,5H2,1-2H3,(H2,15,16,17)/t8-,11-,12+;9-,10-,11+;7-,10-,11+,13-/m111/s1
• InChIKey: NLHQPIWATUJYRR-SWKBYSNXSA-N
• XLogP: 3.62
• TPSA: 257.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.95
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol?

The IUPAC name of [(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol (CID 91571121) is [(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol.

What is the SMILES notation for [(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol?

The canonical SMILES for [(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol is CC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1ccc2c(N)ncnn12.C[C@@H]1[C@@H](CO)O[C@@H](c2ccc3c(N)ncnn23)C1(C)C.C[C@@H]1[C@@H](CO)O[C@@H](c2ccc3c(N)ncnn23)[C@]1(C)F.

What is the InChIKey of [(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol?

The InChIKey is NLHQPIWATUJYRR-SWKBYSNXSA-N. The full InChI is InChI=1S/C14H20N4O2.2C13H17FN4O2/c1-8-11(6-19)20-12(14(8,2)3)9-4-5-10-13(15)16-7-17-18(9)10;1-13(2)10(14)9(5-19)20-11(13)7-3-4-8-12(15)16-6-17-18(7)8;1-7-10(5-19)20-11(13(7,2)14)8-3-4-9-12(15)16-6-17-18(8)9/h4-5,7-8,11-12,19H,6H2,1-3H3,(H2,15,16,17);3-4,6,9-11,19H,5H2,1-2H3,(H2,15,16,17);3-4,6-7,10-11,19H,5H2,1-2H3,(H2,15,16,17)/t8-,11-,12+;9-,10-,11+;7-,10-,11+,13-/m111/s1.

What are the key properties of [(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol?

[(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol has a molecular weight of 836.95 g/mol, XLogP of 3.62, 6 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol;[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol;[(2S,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol is sourced from PubChem (CID 91571121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).