(Z,2E)-4-amino-2-(aminomethylidene)-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]but-3-enamide;6-(trifluoromethyl)pyrazin-2-amine

C19H27F3N6O4 — CID 171558076

IUPAC(Z,2E)-4-amino-2-(aminomethylidene)-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]but-3-enamide;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)OC2CCOC(CNC(=O)C(/C=C\N)=C/N)C2O1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C14H23N3O4.C5H4F3N3/c1-14(2)20-10-4-6-19-11(12(10)21-14)8-17-13(18)9(7-16)3-5-15;6-5(7,8)3-1-10-2-4(9)11-3/h3,5,7,10-12H,4,6,8,15-16H2,1-2H3,(H,17,18);1-2H,(H2,9,11)/b5-3-,9-7+;
InChIKeyNKDGAPDEWCKHKX-ANNMPNGDSA-N
MW460.46 g/mol
LogP0.80
Rot. Bonds4

About (Z,2E)-4-amino-2-(aminomethylidene)-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]but-3-enamide;6-(trifluoromethyl)pyrazin-2-amine

(Z,2E)-4-amino-2-(aminomethylidene)-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]but-3-enamide;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171558076) has the molecular formula C19H27F3N6O4 and a molecular weight of 460.46 g/mol. Its IUPAC name is (Z,2E)-4-amino-2-(aminomethylidene)-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]but-3-enamide;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name(Z,2E)-4-amino-2-(aminomethylidene)-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]but-3-enamide;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171558076
Molecular FormulaC19H27F3N6O4
Molecular Weight460.46 g/mol
Exact Mass460.20
IUPAC Name(Z,2E)-4-amino-2-(aminomethylidene)-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]but-3-enamide;6-(trifluoromethyl)pyrazin-2-amine
SMILESCC1(C)OC2CCOC(CNC(=O)C(/C=C\N)=C/N)C2O1.Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C14H23N3O4.C5H4F3N3/c1-14(2)20-10-4-6-19-11(12(10)21-14)8-17-13(18)9(7-16)3-5-15;6-5(7,8)3-1-10-2-4(9)11-3/h3,5,7,10-12H,4,6,8,15-16H2,1-2H3,(H,17,18);1-2H,(H2,9,11)/b5-3-,9-7+;
InChIKeyNKDGAPDEWCKHKX-ANNMPNGDSA-N
XLogP0.80
TPSA160.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z,2E)-4-amino-2-(aminomethylidene)-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]but-3-enamide;6-(trifluoromethyl)pyrazin-2-amine with MolForge

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Related Compounds

cis-(1S,2S)-N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-2-fluorocyclopropane-1-carboxamide
CID 167221592
cis-(1R,2R)-N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-2-fluorocyclopropane-1-carboxamide
CID 170982760
tert-butyl 3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropanoate
CID 170982764
N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-2-fluorocyclopropane-1-carboxamide
CID 171400008
1-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]pyrrolidin-2-one
CID 171556798
N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-1-[[(Z)-3-(methylideneamino)prop-2-enylidene]amino]propan-2-amine;6-(trifluoromethyl)pyrazin-2-amine
CID 171557162
N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]pyrazine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171557760
methyl 6-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylcarbamoylamino]hexanoate
CID 171558093
methyl 6-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylcarbamoylamino]hexanoate;6-(trifluoromethyl)pyrazin-2-amine
CID 171558743
N-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]-2-[2-(2-aminoethoxy)ethoxy]acetamide
CID 171558814
[(E)-2-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]but-2-enylidene]-methyl-propan-2-ylazanium;6-(trifluoromethyl)pyrazin-2-amine
CID 176953374
N-[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-(2-aminoethoxy)propanamide
CID 177776118

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-4-amino-2-(aminomethylidene)-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]but-3-enamide;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of (Z,2E)-4-amino-2-(aminomethylidene)-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]but-3-enamide;6-(trifluoromethyl)pyrazin-2-amine (CID 171558076) is (Z,2E)-4-amino-2-(aminomethylidene)-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]but-3-enamide;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for (Z,2E)-4-amino-2-(aminomethylidene)-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]but-3-enamide;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for (Z,2E)-4-amino-2-(aminomethylidene)-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]but-3-enamide;6-(trifluoromethyl)pyrazin-2-amine is CC1(C)OC2CCOC(CNC(=O)C(/C=C\N)=C/N)C2O1.Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of (Z,2E)-4-amino-2-(aminomethylidene)-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]but-3-enamide;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is NKDGAPDEWCKHKX-ANNMPNGDSA-N. The full InChI is InChI=1S/C14H23N3O4.C5H4F3N3/c1-14(2)20-10-4-6-19-11(12(10)21-14)8-17-13(18)9(7-16)3-5-15;6-5(7,8)3-1-10-2-4(9)11-3/h3,5,7,10-12H,4,6,8,15-16H2,1-2H3,(H,17,18);1-2H,(H2,9,11)/b5-3-,9-7+;.
What are the key properties of (Z,2E)-4-amino-2-(aminomethylidene)-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]but-3-enamide;6-(trifluoromethyl)pyrazin-2-amine?
(Z,2E)-4-amino-2-(aminomethylidene)-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]but-3-enamide;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 460.46 g/mol, XLogP of 0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-4-amino-2-(aminomethylidene)-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]but-3-enamide;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171558076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).