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

C19H15F3N6O2 — CID 6539389

IUPAC4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N6O2/c1-29-13-8-11(19(20,21)22)7-12(9-13)25-18-23-6-5-15(26-18)14-10-24-28-16(14)3-4-17(27-28)30-2/h3-10H,1-2H3,(H,23,25,26)
InChIKeyGJYVLTPTDBQQCY-UHFFFAOYSA-N
MW416.36 g/mol
LogP3.97
Rot. Bonds5

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

4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 6539389) has the molecular formula C19H15F3N6O2 and a molecular weight of 416.36 g/mol. Its IUPAC name is 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID6539389
Molecular FormulaC19H15F3N6O2
Molecular Weight416.36 g/mol
Exact Mass416.12
IUPAC Name4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N6O2/c1-29-13-8-11(19(20,21)22)7-12(9-13)25-18-23-6-5-15(26-18)14-10-24-28-16(14)3-4-17(27-28)30-2/h3-10H,1-2H3,(H,23,25,26)
InChIKeyGJYVLTPTDBQQCY-UHFFFAOYSA-N
XLogP3.97
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 6539389) is 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine is COc1cc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is GJYVLTPTDBQQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O2/c1-29-13-8-11(19(20,21)22)7-12(9-13)25-18-23-6-5-15(26-18)14-10-24-28-16(14)3-4-17(27-28)30-2/h3-10H,1-2H3,(H,23,25,26).
What are the key properties of 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 416.36 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 6539389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).