[(3aR,4R,6R,6aR)-4-cyano-4-[4-(dimethylaminomethylideneamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl tert-butylsulfanylformate

C23H30N6O5S — CID 177102123

About [(3aR,4R,6R,6aR)-4-cyano-4-[4-(dimethylaminomethylideneamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl tert-butylsulfanylformate

[(3aR,4R,6R,6aR)-4-cyano-4-[4-(dimethylaminomethylideneamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl tert-butylsulfanylformate (PubChem CID 177102123) has the molecular formula C23H30N6O5S and a molecular weight of 502.60 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-cyano-4-[4-(dimethylaminomethylideneamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl tert-butylsulfanylformate.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-cyano-4-[4-(dimethylaminomethylideneamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl tert-butylsulfanylformate
• PubChem CID: 177102123
• Molecular Formula: C23H30N6O5S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.20
• IUPAC Name: [(3aR,4R,6R,6aR)-4-cyano-4-[4-(dimethylaminomethylideneamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl tert-butylsulfanylformate
• SMILES: CN(C)/C=N/c1ncnn2c([C@]3(C#N)O[C@H](COC(=O)SC(C)(C)C)[C@H]4OC(C)(C)O[C@H]43)ccc12
• InChI: InChI=1S/C23H30N6O5S/c1-21(2,3)35-20(30)31-10-15-17-18(34-22(4,5)33-17)23(11-24,32-15)16-9-8-14-19(26-13-28(6)7)25-12-27-29(14)16/h8-9,12-13,15,17-18H,10H2,1-7H3/b26-13+/t15-,17-,18-,23+/m1/s1
• InChIKey: OVBJPQLQQASLQF-KJYNOPHUSA-N
• XLogP: 3.26
• TPSA: 123.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-cyano-4-[4-(dimethylaminomethylideneamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl tert-butylsulfanylformate?

The IUPAC name of [(3aR,4R,6R,6aR)-4-cyano-4-[4-(dimethylaminomethylideneamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl tert-butylsulfanylformate (CID 177102123) is [(3aR,4R,6R,6aR)-4-cyano-4-[4-(dimethylaminomethylideneamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl tert-butylsulfanylformate.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-cyano-4-[4-(dimethylaminomethylideneamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl tert-butylsulfanylformate?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-cyano-4-[4-(dimethylaminomethylideneamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl tert-butylsulfanylformate is CN(C)/C=N/c1ncnn2c([C@]3(C#N)O[C@H](COC(=O)SC(C)(C)C)[C@H]4OC(C)(C)O[C@H]43)ccc12.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-cyano-4-[4-(dimethylaminomethylideneamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl tert-butylsulfanylformate?

The InChIKey is OVBJPQLQQASLQF-KJYNOPHUSA-N. The full InChI is InChI=1S/C23H30N6O5S/c1-21(2,3)35-20(30)31-10-15-17-18(34-22(4,5)33-17)23(11-24,32-15)16-9-8-14-19(26-13-28(6)7)25-12-27-29(14)16/h8-9,12-13,15,17-18H,10H2,1-7H3/b26-13+/t15-,17-,18-,23+/m1/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-cyano-4-[4-(dimethylaminomethylideneamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl tert-butylsulfanylformate?

[(3aR,4R,6R,6aR)-4-cyano-4-[4-(dimethylaminomethylideneamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl tert-butylsulfanylformate has a molecular weight of 502.60 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-cyano-4-[4-(dimethylaminomethylideneamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl tert-butylsulfanylformate is sourced from PubChem (CID 177102123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).