4-(6-propoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine

C20H17F3N6O — CID 6539383

IUPAC4-(6-propoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCCCOc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
InChIInChI=1S/C20H17F3N6O/c1-2-10-30-18-7-6-17-15(12-25-29(17)28-18)16-8-9-24-19(27-16)26-14-5-3-4-13(11-14)20(21,22)23/h3-9,11-12H,2,10H2,1H3,(H,24,26,27)
InChIKeyZNDZYFSDFYUJHS-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.74
Rot. Bonds6

About 4-(6-propoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine

4-(6-propoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 6539383) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 4-(6-propoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6-propoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID6539383
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name4-(6-propoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCCCOc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
InChIInChI=1S/C20H17F3N6O/c1-2-10-30-18-7-6-17-15(12-25-29(17)28-18)16-8-9-24-19(27-16)26-14-5-3-4-13(11-14)20(21,22)23/h3-9,11-12H,2,10H2,1H3,(H,24,26,27)
InChIKeyZNDZYFSDFYUJHS-UHFFFAOYSA-N
XLogP4.74
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(6-propoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(6-propoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 6539383) is 4-(6-propoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(6-propoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(6-propoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is CCCOc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1.
What is the InChIKey of 4-(6-propoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is ZNDZYFSDFYUJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-2-10-30-18-7-6-17-15(12-25-29(17)28-18)16-8-9-24-19(27-16)26-14-5-3-4-13(11-14)20(21,22)23/h3-9,11-12H,2,10H2,1H3,(H,24,26,27).
What are the key properties of 4-(6-propoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-(6-propoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 414.39 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-propoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 6539383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).