5-(3-methylsulfonylphenyl)-2-[7-[(2,3,5-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine

C24H17F3N6O2S — CID 53469799

IUPAC5-(3-methylsulfonylphenyl)-2-[7-[(2,3,5-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine
SMILESCS(=O)(=O)c1cccc(-c2cnc(-c3nc(Cc4cc(F)cc(F)c4F)n4ncccc34)nc2N)c1
InChIInChI=1S/C24H17F3N6O2S/c1-36(34,35)16-5-2-4-13(9-16)17-12-29-24(32-23(17)28)22-19-6-3-7-30-33(19)20(31-22)10-14-8-15(25)11-18(26)21(14)27/h2-9,11-12H,10H2,1H3,(H2,28,29,32)
InChIKeyLQENDBLLILQBQU-UHFFFAOYSA-N
MW510.50 g/mol
LogP3.85
Rot. Bonds5

About 5-(3-methylsulfonylphenyl)-2-[7-[(2,3,5-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine

5-(3-methylsulfonylphenyl)-2-[7-[(2,3,5-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine (PubChem CID 53469799) has the molecular formula C24H17F3N6O2S and a molecular weight of 510.50 g/mol. Its IUPAC name is 5-(3-methylsulfonylphenyl)-2-[7-[(2,3,5-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(3-methylsulfonylphenyl)-2-[7-[(2,3,5-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine
PubChem CID53469799
Molecular FormulaC24H17F3N6O2S
Molecular Weight510.50 g/mol
Exact Mass510.11
IUPAC Name5-(3-methylsulfonylphenyl)-2-[7-[(2,3,5-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine
SMILESCS(=O)(=O)c1cccc(-c2cnc(-c3nc(Cc4cc(F)cc(F)c4F)n4ncccc34)nc2N)c1
InChIInChI=1S/C24H17F3N6O2S/c1-36(34,35)16-5-2-4-13(9-16)17-12-29-24(32-23(17)28)22-19-6-3-7-30-33(19)20(31-22)10-14-8-15(25)11-18(26)21(14)27/h2-9,11-12H,10H2,1H3,(H2,28,29,32)
InChIKeyLQENDBLLILQBQU-UHFFFAOYSA-N
XLogP3.85
TPSA116.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylsulfonylphenyl)-2-[7-[(2,3,5-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine?
The IUPAC name of 5-(3-methylsulfonylphenyl)-2-[7-[(2,3,5-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine (CID 53469799) is 5-(3-methylsulfonylphenyl)-2-[7-[(2,3,5-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-(3-methylsulfonylphenyl)-2-[7-[(2,3,5-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine?
The canonical SMILES for 5-(3-methylsulfonylphenyl)-2-[7-[(2,3,5-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine is CS(=O)(=O)c1cccc(-c2cnc(-c3nc(Cc4cc(F)cc(F)c4F)n4ncccc34)nc2N)c1.
What is the InChIKey of 5-(3-methylsulfonylphenyl)-2-[7-[(2,3,5-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine?
The InChIKey is LQENDBLLILQBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6O2S/c1-36(34,35)16-5-2-4-13(9-16)17-12-29-24(32-23(17)28)22-19-6-3-7-30-33(19)20(31-22)10-14-8-15(25)11-18(26)21(14)27/h2-9,11-12H,10H2,1H3,(H2,28,29,32).
What are the key properties of 5-(3-methylsulfonylphenyl)-2-[7-[(2,3,5-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine?
5-(3-methylsulfonylphenyl)-2-[7-[(2,3,5-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine has a molecular weight of 510.50 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylsulfonylphenyl)-2-[7-[(2,3,5-trifluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 53469799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).