5-[[5-[(3,5-dimethylmorpholin-2-yl)methylamino]-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile

C17H19F3N8O — CID 155595045

IUPAC5-[[5-[(3,5-dimethylmorpholin-2-yl)methylamino]-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCC1COC(CNc2cc(Nc3cnc(C#N)cn3)nnc2C(F)(F)F)C(C)N1
InChIInChI=1S/C17H19F3N8O/c1-9-8-29-13(10(2)25-9)6-23-12-3-14(27-28-16(12)17(18,19)20)26-15-7-22-11(4-21)5-24-15/h3,5,7,9-10,13,25H,6,8H2,1-2H3,(H2,23,24,26,27)
InChIKeyMJQBCYBRBNIBKQ-UHFFFAOYSA-N
MW408.39 g/mol
LogP2.08
Rot. Bonds5

About 5-[[5-[(3,5-dimethylmorpholin-2-yl)methylamino]-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[(3,5-dimethylmorpholin-2-yl)methylamino]-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 155595045) has the molecular formula C17H19F3N8O and a molecular weight of 408.39 g/mol. Its IUPAC name is 5-[[5-[(3,5-dimethylmorpholin-2-yl)methylamino]-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[(3,5-dimethylmorpholin-2-yl)methylamino]-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID155595045
Molecular FormulaC17H19F3N8O
Molecular Weight408.39 g/mol
Exact Mass408.16
IUPAC Name5-[[5-[(3,5-dimethylmorpholin-2-yl)methylamino]-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCC1COC(CNc2cc(Nc3cnc(C#N)cn3)nnc2C(F)(F)F)C(C)N1
InChIInChI=1S/C17H19F3N8O/c1-9-8-29-13(10(2)25-9)6-23-12-3-14(27-28-16(12)17(18,19)20)26-15-7-22-11(4-21)5-24-15/h3,5,7,9-10,13,25H,6,8H2,1-2H3,(H2,23,24,26,27)
InChIKeyMJQBCYBRBNIBKQ-UHFFFAOYSA-N
XLogP2.08
TPSA120.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(3,5-dimethylmorpholin-2-yl)methylamino]-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[(3,5-dimethylmorpholin-2-yl)methylamino]-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile (CID 155595045) is 5-[[5-[(3,5-dimethylmorpholin-2-yl)methylamino]-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[(3,5-dimethylmorpholin-2-yl)methylamino]-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[(3,5-dimethylmorpholin-2-yl)methylamino]-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile is CC1COC(CNc2cc(Nc3cnc(C#N)cn3)nnc2C(F)(F)F)C(C)N1.
What is the InChIKey of 5-[[5-[(3,5-dimethylmorpholin-2-yl)methylamino]-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is MJQBCYBRBNIBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N8O/c1-9-8-29-13(10(2)25-9)6-23-12-3-14(27-28-16(12)17(18,19)20)26-15-7-22-11(4-21)5-24-15/h3,5,7,9-10,13,25H,6,8H2,1-2H3,(H2,23,24,26,27).
What are the key properties of 5-[[5-[(3,5-dimethylmorpholin-2-yl)methylamino]-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[(3,5-dimethylmorpholin-2-yl)methylamino]-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 408.39 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(3,5-dimethylmorpholin-2-yl)methylamino]-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 155595045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).