[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate

C19H26N4O5 — CID 170194596

About [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate

[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate (PubChem CID 170194596) has the molecular formula C19H26N4O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate
• PubChem CID: 170194596
• Molecular Formula: C19H26N4O5
• Molecular Weight: 390.44 g/mol
• Exact Mass: 390.19
• IUPAC Name: [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C19H26N4O5/c1-10(2)17(24)25-8-12-14-15(28-18(3,4)27-14)19(5,26-12)13-7-6-11-16(20)21-9-22-23(11)13/h6-7,9-10,12,14-15H,8H2,1-5H3,(H2,20,21,22)/t12-,14-,15-,19+/m1/s1
• InChIKey: RUNPHXXDWGIUGF-HHEAZKOWSA-N
• XLogP: 1.64
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.44
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate?

The IUPAC name of [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate (CID 170194596) is [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate.

What is the SMILES notation for [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate?

The canonical SMILES for [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate is CC(C)C(=O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate?

The InChIKey is RUNPHXXDWGIUGF-HHEAZKOWSA-N. The full InChI is InChI=1S/C19H26N4O5/c1-10(2)17(24)25-8-12-14-15(28-18(3,4)27-14)19(5,26-12)13-7-6-11-16(20)21-9-22-23(11)13/h6-7,9-10,12,14-15H,8H2,1-5H3,(H2,20,21,22)/t12-,14-,15-,19+/m1/s1.

What are the key properties of [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate?

[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate has a molecular weight of 390.44 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 170194596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).