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

C19H15F3N6O — CID 6539395

IUPACN-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(6-methylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3cnn4nc(C)ccc34)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N6O/c1-11-3-4-17-15(10-24-28(17)27-11)16-5-6-23-18(26-16)25-13-7-12(19(20,21)22)8-14(9-13)29-2/h3-10H,1-2H3,(H,23,25,26)
InChIKeyZANNOGKZSUYAAD-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.27
Rot. Bonds4

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

N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(6-methylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine (PubChem CID 6539395) has the molecular formula C19H15F3N6O and a molecular weight of 400.36 g/mol. Its IUPAC name is N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(6-methylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(6-methylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
PubChem CID6539395
Molecular FormulaC19H15F3N6O
Molecular Weight400.36 g/mol
Exact Mass400.13
IUPAC NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(6-methylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3cnn4nc(C)ccc34)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N6O/c1-11-3-4-17-15(10-24-28(17)27-11)16-5-6-23-18(26-16)25-13-7-12(19(20,21)22)8-14(9-13)29-2/h3-10H,1-2H3,(H,23,25,26)
InChIKeyZANNOGKZSUYAAD-UHFFFAOYSA-N
XLogP4.27
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(6-methylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(6-methylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine (CID 6539395) is N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(6-methylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(6-methylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(6-methylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine is COc1cc(Nc2nccc(-c3cnn4nc(C)ccc34)n2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(6-methylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The InChIKey is ZANNOGKZSUYAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O/c1-11-3-4-17-15(10-24-28(17)27-11)16-5-6-23-18(26-16)25-13-7-12(19(20,21)22)8-14(9-13)29-2/h3-10H,1-2H3,(H,23,25,26).
What are the key properties of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(6-methylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(6-methylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine has a molecular weight of 400.36 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(6-methylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 6539395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).