1-(2,5-difluorophenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea

C24H17F2N7O3 — CID 118596684

IUPAC1-(2,5-difluorophenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea
SMILESCOc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(F)ccc5F)cn4)cc3)n2n1
InChIInChI=1S/C24H17F2N7O3/c1-35-22-9-8-21-27-13-20(33(21)32-22)14-2-5-17(6-3-14)36-24-28-11-16(12-29-24)30-23(34)31-19-10-15(25)4-7-18(19)26/h2-13H,1H3,(H2,30,31,34)
InChIKeySKVKKGDUUQDDFS-UHFFFAOYSA-N
MW489.44 g/mol
LogP4.91
Rot. Bonds6

About 1-(2,5-difluorophenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea

1-(2,5-difluorophenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea (PubChem CID 118596684) has the molecular formula C24H17F2N7O3 and a molecular weight of 489.44 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea
PubChem CID118596684
Molecular FormulaC24H17F2N7O3
Molecular Weight489.44 g/mol
Exact Mass489.14
IUPAC Name1-(2,5-difluorophenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea
SMILESCOc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(F)ccc5F)cn4)cc3)n2n1
InChIInChI=1S/C24H17F2N7O3/c1-35-22-9-8-21-27-13-20(33(21)32-22)14-2-5-17(6-3-14)36-24-28-11-16(12-29-24)30-23(34)31-19-10-15(25)4-7-18(19)26/h2-13H,1H3,(H2,30,31,34)
InChIKeySKVKKGDUUQDDFS-UHFFFAOYSA-N
XLogP4.91
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea (CID 118596684) is 1-(2,5-difluorophenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea is COc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(F)ccc5F)cn4)cc3)n2n1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea?
The InChIKey is SKVKKGDUUQDDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N7O3/c1-35-22-9-8-21-27-13-20(33(21)32-22)14-2-5-17(6-3-14)36-24-28-11-16(12-29-24)30-23(34)31-19-10-15(25)4-7-18(19)26/h2-13H,1H3,(H2,30,31,34).
What are the key properties of 1-(2,5-difluorophenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea?
1-(2,5-difluorophenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea has a molecular weight of 489.44 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea is sourced from PubChem (CID 118596684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).