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

C18H13F3N6O — CID 6539381

IUPAC4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCOc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
InChIInChI=1S/C18H13F3N6O/c1-28-16-6-5-15-13(10-23-27(15)26-16)14-7-8-22-17(25-14)24-12-4-2-3-11(9-12)18(19,20)21/h2-10H,1H3,(H,22,24,25)
InChIKeyIGMVMVBDVWUCTC-UHFFFAOYSA-N
MW386.34 g/mol
LogP3.96
Rot. Bonds4

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

4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (PubChem CID 6539381) has the molecular formula C18H13F3N6O and a molecular weight of 386.34 g/mol. Its IUPAC name is 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
PubChem CID6539381
Molecular FormulaC18H13F3N6O
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC Name4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
SMILESCOc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1
InChIInChI=1S/C18H13F3N6O/c1-28-16-6-5-15-13(10-23-27(15)26-16)14-7-8-22-17(25-14)24-12-4-2-3-11(9-12)18(19,20)21/h2-10H,1H3,(H,22,24,25)
InChIKeyIGMVMVBDVWUCTC-UHFFFAOYSA-N
XLogP3.96
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Pyrazolopyridazine 1
CID 6539361
Pyrazolo[1,5-b]pyridazine deriv. 33
CID 6539375
Pyrazolo[1,5-b]pyridazine deriv. 43
CID 6539385
4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 6539389
Pyrazolo[1,5-b]pyridazine deriv. 69
CID 6539411
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
Sdccggsk-0000152.P001
CID 11163861
7-(6-methoxy-3-pyridinyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 57390672
7-(4-Methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 4773323
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-isobutoxyphenyl)pyrazolo[1,5-c]pyrimidin-7-amine
CID 10128427
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-c]pyrimidin-7-amine
CID 10151868
N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-propoxyphenyl)pyrazolo[1,5-c]pyrimidin-7-amine
CID 10217762

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine (CID 6539381) is 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is COc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)cnn2n1.
What is the InChIKey of 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine?
The InChIKey is IGMVMVBDVWUCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O/c1-28-16-6-5-15-13(10-23-27(15)26-16)14-7-8-22-17(25-14)24-12-4-2-3-11(9-12)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-(trifluoromethyl)phenyl]pyrimidin-2-amine?
4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine has a molecular weight of 386.34 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 6539381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).