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

C19H12F6N6O — CID 6539391

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
SMILESCOc1ccc2c(-c3ccnc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)cnn2n1
InChIInChI=1S/C19H12F6N6O/c1-32-16-3-2-15-13(9-27-31(15)30-16)14-4-5-26-17(29-14)28-12-7-10(18(20,21)22)6-11(8-12)19(23,24)25/h2-9H,1H3,(H,26,28,29)
InChIKeyPHJRPJMEZGTTKC-UHFFFAOYSA-N
MW454.33 g/mol
LogP4.98
Rot. Bonds4

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

N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine (PubChem CID 6539391) has the molecular formula C19H12F6N6O and a molecular weight of 454.33 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
PubChem CID6539391
Molecular FormulaC19H12F6N6O
Molecular Weight454.33 g/mol
Exact Mass454.10
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
SMILESCOc1ccc2c(-c3ccnc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)cnn2n1
InChIInChI=1S/C19H12F6N6O/c1-32-16-3-2-15-13(9-27-31(15)30-16)14-4-5-26-17(29-14)28-12-7-10(18(20,21)22)6-11(8-12)19(23,24)25/h2-9H,1H3,(H,26,28,29)
InChIKeyPHJRPJMEZGTTKC-UHFFFAOYSA-N
XLogP4.98
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine (CID 6539391) is N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine is COc1ccc2c(-c3ccnc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)cnn2n1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The InChIKey is PHJRPJMEZGTTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N6O/c1-32-16-3-2-15-13(9-27-31(15)30-16)14-4-5-26-17(29-14)28-12-7-10(18(20,21)22)6-11(8-12)19(23,24)25/h2-9H,1H3,(H,26,28,29).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine has a molecular weight of 454.33 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 6539391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).