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

C18H13F3N6O2 — CID 6539385

IUPAC4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCOc1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)F)c4)n3)cnn2n1
InChIInChI=1S/C18H13F3N6O2/c1-28-16-6-5-15-13(10-23-27(15)26-16)14-7-8-22-17(25-14)24-11-3-2-4-12(9-11)29-18(19,20)21/h2-10H,1H3,(H,22,24,25)
InChIKeyIXSZNCPQZGGHKB-UHFFFAOYSA-N
MW402.34 g/mol
LogP3.84
Rot. Bonds5

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

4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine (PubChem CID 6539385) has the molecular formula C18H13F3N6O2 and a molecular weight of 402.34 g/mol. Its IUPAC name is 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
PubChem CID6539385
Molecular FormulaC18H13F3N6O2
Molecular Weight402.34 g/mol
Exact Mass402.11
IUPAC Name4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCOc1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)F)c4)n3)cnn2n1
InChIInChI=1S/C18H13F3N6O2/c1-28-16-6-5-15-13(10-23-27(15)26-16)14-7-8-22-17(25-14)24-11-3-2-4-12(9-11)29-18(19,20)21/h2-10H,1H3,(H,22,24,25)
InChIKeyIXSZNCPQZGGHKB-UHFFFAOYSA-N
XLogP3.84
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.84
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-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine (CID 6539385) is 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine is COc1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)F)c4)n3)cnn2n1.
What is the InChIKey of 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is IXSZNCPQZGGHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O2/c1-28-16-6-5-15-13(10-23-27(15)26-16)14-7-8-22-17(25-14)24-11-3-2-4-12(9-11)29-18(19,20)21/h2-10H,1H3,(H,22,24,25).
What are the key properties of 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 402.34 g/mol, XLogP of 3.84, 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-(trifluoromethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 6539385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).