7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine

C16H21BrN4O3 — CID 59148172

IUPAC7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC[C@H]1O[C@@H](c2cc(Br)c3c(N)ncnn23)[C@]2(C)OC(C)(C)O[C@H]12
InChIInChI=1S/C16H21BrN4O3/c1-5-10-13-16(4,24-15(2,3)23-13)12(22-10)9-6-8(17)11-14(18)19-7-20-21(9)11/h6-7,10,12-13H,5H2,1-4H3,(H2,18,19,20)/t10-,12+,13-,16+/m1/s1
InChIKeyVZFVHHKQZZUYBQ-HBCZOZSTSA-N
MW397.27 g/mol
LogP2.83
Rot. Bonds2

About 7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine

7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 59148172) has the molecular formula C16H21BrN4O3 and a molecular weight of 397.27 g/mol. Its IUPAC name is 7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID59148172
Molecular FormulaC16H21BrN4O3
Molecular Weight397.27 g/mol
Exact Mass396.08
IUPAC Name7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC[C@H]1O[C@@H](c2cc(Br)c3c(N)ncnn23)[C@]2(C)OC(C)(C)O[C@H]12
InChIInChI=1S/C16H21BrN4O3/c1-5-10-13-16(4,24-15(2,3)23-13)12(22-10)9-6-8(17)11-14(18)19-7-20-21(9)11/h6-7,10,12-13H,5H2,1-4H3,(H2,18,19,20)/t10-,12+,13-,16+/m1/s1
InChIKeyVZFVHHKQZZUYBQ-HBCZOZSTSA-N
XLogP2.83
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 59148172) is 7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine is CC[C@H]1O[C@@H](c2cc(Br)c3c(N)ncnn23)[C@]2(C)OC(C)(C)O[C@H]12.
What is the InChIKey of 7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is VZFVHHKQZZUYBQ-HBCZOZSTSA-N. The full InChI is InChI=1S/C16H21BrN4O3/c1-5-10-13-16(4,24-15(2,3)23-13)12(22-10)9-6-8(17)11-14(18)19-7-20-21(9)11/h6-7,10,12-13H,5H2,1-4H3,(H2,18,19,20)/t10-,12+,13-,16+/m1/s1.
What are the key properties of 7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 397.27 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4S,6R,6aR)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-5-bromopyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 59148172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).