1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea

C27H22F3N7O5S — CID 118596564

IUPAC1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea
SMILESCCOc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5S(C)(=O)=O)cn4)cc3)n2n1
InChIInChI=1S/C27H22F3N7O5S/c1-3-41-24-11-10-23-31-15-21(37(23)36-24)16-4-7-19(8-5-16)42-26-32-13-18(14-33-26)34-25(38)35-20-12-17(27(28,29)30)6-9-22(20)43(2,39)40/h4-15H,3H2,1-2H3,(H2,34,35,38)
InChIKeyJKRLDHKKXOGXHV-UHFFFAOYSA-N
MW613.58 g/mol
LogP5.44
Rot. Bonds8

About 1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea

1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea (PubChem CID 118596564) has the molecular formula C27H22F3N7O5S and a molecular weight of 613.58 g/mol. Its IUPAC name is 1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea
PubChem CID118596564
Molecular FormulaC27H22F3N7O5S
Molecular Weight613.58 g/mol
Exact Mass613.14
IUPAC Name1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea
SMILESCCOc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5S(C)(=O)=O)cn4)cc3)n2n1
InChIInChI=1S/C27H22F3N7O5S/c1-3-41-24-11-10-23-31-15-21(37(23)36-24)16-4-7-19(8-5-16)42-26-32-13-18(14-33-26)34-25(38)35-20-12-17(27(28,29)30)6-9-22(20)43(2,39)40/h4-15H,3H2,1-2H3,(H2,34,35,38)
InChIKeyJKRLDHKKXOGXHV-UHFFFAOYSA-N
XLogP5.44
TPSA149.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.58
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea (CID 118596564) is 1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea is CCOc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5S(C)(=O)=O)cn4)cc3)n2n1.
What is the InChIKey of 1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is JKRLDHKKXOGXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O5S/c1-3-41-24-11-10-23-31-15-21(37(23)36-24)16-4-7-19(8-5-16)42-26-32-13-18(14-33-26)34-25(38)35-20-12-17(27(28,29)30)6-9-22(20)43(2,39)40/h4-15H,3H2,1-2H3,(H2,34,35,38).
What are the key properties of 1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 613.58 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(6-ethoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).