acetonitrile;(3R,4S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;7-[(2S,3R,4S)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C46H59N9O5 — CID 167566554

About acetonitrile;(3R,4S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;7-[(2S,3R,4S)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

acetonitrile;(3R,4S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;7-[(2S,3R,4S)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 167566554) has the molecular formula C46H59N9O5 and a molecular weight of 818.04 g/mol. Its IUPAC name is acetonitrile;(3R,4S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;7-[(2S,3R,4S)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

• Compound Name: acetonitrile;(3R,4S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;7-[(2S,3R,4S)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• PubChem CID: 167566554
• Molecular Formula: C46H59N9O5
• Molecular Weight: 818.04 g/mol
• Exact Mass: 817.46
• IUPAC Name: acetonitrile;(3R,4S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;7-[(2S,3R,4S)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
• SMILES: CC#N.CCC1(CC)OC(O)(c2ccc3c(N)ncnn23)[C@H](OCc2ccccc2)[C@@H]1C.CCC1(CC)O[C@@H](c2ccc3c(N)ncnn23)[C@H](OCc2ccccc2)[C@@H]1C
• InChI: InChI=1S/C22H28N4O3.C22H28N4O2.C2H3N/c1-4-21(5-2)15(3)19(28-13-16-9-7-6-8-10-16)22(27,29-21)18-12-11-17-20(23)24-14-25-26(17)18;1-4-22(5-2)15(3)19(27-13-16-9-7-6-8-10-16)20(28-22)17-11-12-18-21(23)24-14-25-26(17)18;1-2-3/h6-12,14-15,19,27H,4-5,13H2,1-3H3,(H2,23,24,25);6-12,14-15,19-20H,4-5,13H2,1-3H3,(H2,23,24,25);1H3/t15-,19+,22?;15-,19+,20-;/m00./s1
• InChIKey: FIXOZLHQNJJYBU-HFPJNJPUSA-N
• XLogP: 7.96
• TPSA: 193.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.04
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(3R,4S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;7-[(2S,3R,4S)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The IUPAC name of acetonitrile;(3R,4S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;7-[(2S,3R,4S)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 167566554) is acetonitrile;(3R,4S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;7-[(2S,3R,4S)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

What is the SMILES notation for acetonitrile;(3R,4S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;7-[(2S,3R,4S)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The canonical SMILES for acetonitrile;(3R,4S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;7-[(2S,3R,4S)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC#N.CCC1(CC)OC(O)(c2ccc3c(N)ncnn23)[C@H](OCc2ccccc2)[C@@H]1C.CCC1(CC)O[C@@H](c2ccc3c(N)ncnn23)[C@H](OCc2ccccc2)[C@@H]1C.

What is the InChIKey of acetonitrile;(3R,4S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;7-[(2S,3R,4S)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

The InChIKey is FIXOZLHQNJJYBU-HFPJNJPUSA-N. The full InChI is InChI=1S/C22H28N4O3.C22H28N4O2.C2H3N/c1-4-21(5-2)15(3)19(28-13-16-9-7-6-8-10-16)22(27,29-21)18-12-11-17-20(23)24-14-25-26(17)18;1-4-22(5-2)15(3)19(27-13-16-9-7-6-8-10-16)20(28-22)17-11-12-18-21(23)24-14-25-26(17)18;1-2-3/h6-12,14-15,19,27H,4-5,13H2,1-3H3,(H2,23,24,25);6-12,14-15,19-20H,4-5,13H2,1-3H3,(H2,23,24,25);1H3/t15-,19+,22?;15-,19+,20-;/m00./s1.

What are the key properties of acetonitrile;(3R,4S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;7-[(2S,3R,4S)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?

acetonitrile;(3R,4S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;7-[(2S,3R,4S)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 818.04 g/mol, XLogP of 7.96, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;(3R,4S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-ol;7-[(2S,3R,4S)-5,5-diethyl-4-methyl-3-phenylmethoxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 167566554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).