tris((3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-4-carbonitrile);(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolane-2-carbonitrile

C99H135N25O16Si2 — CID 161469917

About tris((3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-4-carbonitrile);(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolane-2-carbonitrile

tris((3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-4-carbonitrile);(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolane-2-carbonitrile (PubChem CID 161469917) has the molecular formula C99H135N25O16Si2 and a molecular weight of 1987.50 g/mol. Its IUPAC name is tris((3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-4-carbonitrile);(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolane-2-carbonitrile.

Molecular Properties

• Compound Name: tris((3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-4-carbonitrile);(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolane-2-carbonitrile
• PubChem CID: 161469917
• Molecular Formula: C99H135N25O16Si2
• Molecular Weight: 1987.50 g/mol
• Exact Mass: 1986.01
• IUPAC Name: tris((3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-4-carbonitrile);(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolane-2-carbonitrile
• SMILES: C=CCOC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(OCC=C)[C@@H]1OCC=C.CC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@]2(C)OC(C)(C)O[C@H]12.CC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@]2(C)OC(C)(C)O[C@H]12.CC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@]2(C)OC(C)(C)O[C@H]12.CC[Si](CC)(CC)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O[Si](CC)(CC)CC)[C@@H]1C
• InChI: InChI=1S/C26H45N5O3Si2.C22H27N5O4.3C17H21N5O3/c1-9-35(10-2,11-3)32-17-22-20(7)25(8,34-36(12-4,13-5)14-6)26(18-27,33-22)23-16-15-21-24(28)29-19-30-31(21)23;1-5-10-28-13-17-19(29-11-6-2)21(4,30-12-7-3)22(14-23,31-17)18-9-8-16-20(24)25-15-26-27(16)18;3*1-5-11-13-16(4,25-15(2,3)24-13)17(8-18,23-11)12-7-6-10-14(19)20-9-21-22(10)12/h15-16,19-20,22H,9-14,17H2,1-8H3,(H2,28,29,30);5-9,15,17,19H,1-3,10-13H2,4H3,(H2,24,25,26);3*6-7,9,11,13H,5H2,1-4H3,(H2,19,20,21)/t20-,22-,25-,26+;17-,19-,21-,22+;3*11-,13-,16-,17+/m11111/s1
• InChIKey: WCYCQKBAMWUXBQ-JYPXJJEGSA-N
• XLogP: 13.28
• TPSA: 547.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 41
• Rotatable Bonds: 29
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1987.50
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris((3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-4-carbonitrile);(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolane-2-carbonitrile?

The IUPAC name of tris((3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-4-carbonitrile);(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolane-2-carbonitrile (CID 161469917) is tris((3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-4-carbonitrile);(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolane-2-carbonitrile.

What is the SMILES notation for tris((3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-4-carbonitrile);(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolane-2-carbonitrile?

The canonical SMILES for tris((3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-4-carbonitrile);(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolane-2-carbonitrile is C=CCOC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(OCC=C)[C@@H]1OCC=C.CC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@]2(C)OC(C)(C)O[C@H]12.CC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@]2(C)OC(C)(C)O[C@H]12.CC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@]2(C)OC(C)(C)O[C@H]12.CC[Si](CC)(CC)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@](C)(O[Si](CC)(CC)CC)[C@@H]1C.

What is the InChIKey of tris((3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-4-carbonitrile);(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolane-2-carbonitrile?

The InChIKey is WCYCQKBAMWUXBQ-JYPXJJEGSA-N. The full InChI is InChI=1S/C26H45N5O3Si2.C22H27N5O4.3C17H21N5O3/c1-9-35(10-2,11-3)32-17-22-20(7)25(8,34-36(12-4,13-5)14-6)26(18-27,33-22)23-16-15-21-24(28)29-19-30-31(21)23;1-5-10-28-13-17-19(29-11-6-2)21(4,30-12-7-3)22(14-23,31-17)18-9-8-16-20(24)25-15-26-27(16)18;3*1-5-11-13-16(4,25-15(2,3)24-13)17(8-18,23-11)12-7-6-10-14(19)20-9-21-22(10)12/h15-16,19-20,22H,9-14,17H2,1-8H3,(H2,28,29,30);5-9,15,17,19H,1-3,10-13H2,4H3,(H2,24,25,26);3*6-7,9,11,13H,5H2,1-4H3,(H2,19,20,21)/t20-,22-,25-,26+;17-,19-,21-,22+;3*11-,13-,16-,17+/m11111/s1.

What are the key properties of tris((3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-4-carbonitrile);(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolane-2-carbonitrile?

tris((3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-4-carbonitrile);(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolane-2-carbonitrile has a molecular weight of 1987.50 g/mol, XLogP of 13.28, 29 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for tris((3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-4-carbonitrile);(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 161469917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).