(3aS,4S,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-imidazol-1-yl-2-oxoethoxy)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile

C19H19N7O5 — CID 177074760

IUPAC(3aS,4S,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-imidazol-1-yl-2-oxoethoxy)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile
SMILESCC1(C)O[C@H]2[C@H](c3ccc4c(N)ncnn34)O[C@](C#N)(OCC(=O)n3ccnc3)[C@H]2O1
InChIInChI=1S/C19H19N7O5/c1-18(2)29-15-14(11-3-4-12-17(21)23-9-24-26(11)12)30-19(8-20,16(15)31-18)28-7-13(27)25-6-5-22-10-25/h3-6,9-10,14-16H,7H2,1-2H3,(H2,21,23,24)/t14-,15-,16-,19-/m0/s1
InChIKeyHYSLZUALGUPLGS-FPXQBCRKSA-N
MW425.41 g/mol
LogP0.68
Rot. Bonds4

About (3aS,4S,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-imidazol-1-yl-2-oxoethoxy)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile

(3aS,4S,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-imidazol-1-yl-2-oxoethoxy)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile (PubChem CID 177074760) has the molecular formula C19H19N7O5 and a molecular weight of 425.41 g/mol. Its IUPAC name is (3aS,4S,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-imidazol-1-yl-2-oxoethoxy)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile.

Molecular Properties

Compound Name(3aS,4S,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-imidazol-1-yl-2-oxoethoxy)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile
PubChem CID177074760
Molecular FormulaC19H19N7O5
Molecular Weight425.41 g/mol
Exact Mass425.14
IUPAC Name(3aS,4S,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-imidazol-1-yl-2-oxoethoxy)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile
SMILESCC1(C)O[C@H]2[C@H](c3ccc4c(N)ncnn34)O[C@](C#N)(OCC(=O)n3ccnc3)[C@H]2O1
InChIInChI=1S/C19H19N7O5/c1-18(2)29-15-14(11-3-4-12-17(21)23-9-24-26(11)12)30-19(8-20,16(15)31-18)28-7-13(27)25-6-5-22-10-25/h3-6,9-10,14-16H,7H2,1-2H3,(H2,21,23,24)/t14-,15-,16-,19-/m0/s1
InChIKeyHYSLZUALGUPLGS-FPXQBCRKSA-N
XLogP0.68
TPSA151.81 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (3aS,4S,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-imidazol-1-yl-2-oxoethoxy)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile with MolForge

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Related Compounds

[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl methyl carbonate
CID 169175005
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl ethyl carbonate
CID 169175001
2-[[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]-4,4-dimethylpentanoic acid
CID 174241349
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 2-ethylbutanoate
CID 169174458
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4,4-dimethylpentanoate
CID 169174449
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 2-phenylethyl carbonate
CID 169174950
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate
CID 170399722
7-[(3aS,4R,6S,6aS)-4-ethyl-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 158960252
[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid
CID 166731816
tert-butyl N-[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
CID 130206972
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-methylcyclobutane-1-carboxylate
CID 169174651
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2S)-2-(3-cyano-5-fluorophenoxy)icosyl] hydrogen phosphate
CID 167478184

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-imidazol-1-yl-2-oxoethoxy)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile?
The IUPAC name of (3aS,4S,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-imidazol-1-yl-2-oxoethoxy)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile (CID 177074760) is (3aS,4S,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-imidazol-1-yl-2-oxoethoxy)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile.
What is the SMILES notation for (3aS,4S,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-imidazol-1-yl-2-oxoethoxy)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile?
The canonical SMILES for (3aS,4S,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-imidazol-1-yl-2-oxoethoxy)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile is CC1(C)O[C@H]2[C@H](c3ccc4c(N)ncnn34)O[C@](C#N)(OCC(=O)n3ccnc3)[C@H]2O1.
What is the InChIKey of (3aS,4S,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-imidazol-1-yl-2-oxoethoxy)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile?
The InChIKey is HYSLZUALGUPLGS-FPXQBCRKSA-N. The full InChI is InChI=1S/C19H19N7O5/c1-18(2)29-15-14(11-3-4-12-17(21)23-9-24-26(11)12)30-19(8-20,16(15)31-18)28-7-13(27)25-6-5-22-10-25/h3-6,9-10,14-16H,7H2,1-2H3,(H2,21,23,24)/t14-,15-,16-,19-/m0/s1.
What are the key properties of (3aS,4S,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-imidazol-1-yl-2-oxoethoxy)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile?
(3aS,4S,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-imidazol-1-yl-2-oxoethoxy)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile has a molecular weight of 425.41 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-(2-imidazol-1-yl-2-oxoethoxy)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile is sourced from PubChem (CID 177074760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).