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

C26H19F2N7O4 — CID 118596456

IUPAC1-(2,5-difluorophenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea
SMILESO=C(Nc1cnc(Oc2ccc(-c3cnc4ccc(OC5COC5)nn34)cc2)nc1)Nc1cc(F)ccc1F
InChIInChI=1S/C26H19F2N7O4/c27-16-3-6-20(28)21(9-16)33-25(36)32-17-10-30-26(31-11-17)39-18-4-1-15(2-5-18)22-12-29-23-7-8-24(34-35(22)23)38-19-13-37-14-19/h1-12,19H,13-14H2,(H2,32,33,36)
InChIKeyDODLQHXUCSJDGK-UHFFFAOYSA-N
MW531.48 g/mol
LogP4.68
Rot. Bonds7

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

1-(2,5-difluorophenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea (PubChem CID 118596456) has the molecular formula C26H19F2N7O4 and a molecular weight of 531.48 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea
PubChem CID118596456
Molecular FormulaC26H19F2N7O4
Molecular Weight531.48 g/mol
Exact Mass531.15
IUPAC Name1-(2,5-difluorophenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea
SMILESO=C(Nc1cnc(Oc2ccc(-c3cnc4ccc(OC5COC5)nn34)cc2)nc1)Nc1cc(F)ccc1F
InChIInChI=1S/C26H19F2N7O4/c27-16-3-6-20(28)21(9-16)33-25(36)32-17-10-30-26(31-11-17)39-18-4-1-15(2-5-18)22-12-29-23-7-8-24(34-35(22)23)38-19-13-37-14-19/h1-12,19H,13-14H2,(H2,32,33,36)
InChIKeyDODLQHXUCSJDGK-UHFFFAOYSA-N
XLogP4.68
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea (CID 118596456) is 1-(2,5-difluorophenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[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-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea is O=C(Nc1cnc(Oc2ccc(-c3cnc4ccc(OC5COC5)nn34)cc2)nc1)Nc1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea?
The InChIKey is DODLQHXUCSJDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N7O4/c27-16-3-6-20(28)21(9-16)33-25(36)32-17-10-30-26(31-11-17)39-18-4-1-15(2-5-18)22-12-29-23-7-8-24(34-35(22)23)38-19-13-37-14-19/h1-12,19H,13-14H2,(H2,32,33,36).
What are the key properties of 1-(2,5-difluorophenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea?
1-(2,5-difluorophenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea has a molecular weight of 531.48 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea is sourced from PubChem (CID 118596456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).