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

C33H26F3N9O2 — CID 118596459

IUPAC1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea
SMILESO=C(Nc1cnc(Oc2ccc(-c3cnc4ccc(N5CCCC5)nn34)cc2)nc1)Nc1cc(C(F)(F)F)cnc1-c1ccccc1
InChIInChI=1S/C33H26F3N9O2/c34-33(35,36)23-16-26(30(38-17-23)22-6-2-1-3-7-22)42-31(46)41-24-18-39-32(40-19-24)47-25-10-8-21(9-11-25)27-20-37-28-12-13-29(43-45(27)28)44-14-4-5-15-44/h1-3,6-13,16-20H,4-5,14-15H2,(H2,41,42,46)
InChIKeyAGJATDMMWPYBFG-UHFFFAOYSA-N
MW637.63 g/mol
LogP7.30
Rot. Bonds7

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

1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea (PubChem CID 118596459) has the molecular formula C33H26F3N9O2 and a molecular weight of 637.63 g/mol. Its IUPAC name is 1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea.

Molecular Properties

Compound Name1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea
PubChem CID118596459
Molecular FormulaC33H26F3N9O2
Molecular Weight637.63 g/mol
Exact Mass637.22
IUPAC Name1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea
SMILESO=C(Nc1cnc(Oc2ccc(-c3cnc4ccc(N5CCCC5)nn34)cc2)nc1)Nc1cc(C(F)(F)F)cnc1-c1ccccc1
InChIInChI=1S/C33H26F3N9O2/c34-33(35,36)23-16-26(30(38-17-23)22-6-2-1-3-7-22)42-31(46)41-24-18-39-32(40-19-24)47-25-10-8-21(9-11-25)27-20-37-28-12-13-29(43-45(27)28)44-14-4-5-15-44/h1-3,6-13,16-20H,4-5,14-15H2,(H2,41,42,46)
InChIKeyAGJATDMMWPYBFG-UHFFFAOYSA-N
XLogP7.30
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.63
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-(4-imidazo[1,2-b]pyridazin-3-ylphenoxy)pyrimidin-5-yl]urea
CID 118596806
1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-phenyl-5-(trifluoromethyl)phenyl]urea
CID 118596839
1-[2-[4-[6-(2,2-dimethylpropylamino)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 144687450
1-[2-(4-imidazo[1,2-a]pyrazin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
CID 118596911
1-[2-methylsulfonyl-5-(trifluoromethyl)phenyl]-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea
CID 118596842
1-[2-[6-(fluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea
CID 118030893
1-[2-[4-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3,4-dimethylphenyl)-5-(trifluoromethyl)phenyl]urea
CID 118596761
1-(5-chloro-2-methylsulfonylphenyl)-3-[2-[4-[6-(oxetan-3-yloxy)imidazo[1,2-b]pyridazin-3-yl]phenoxy]pyrimidin-5-yl]urea
CID 118596570
4-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]thiomorpholine
CID 123401440
1-(2-phenoxypyrimidin-5-yl)-3-phenylurea
CID 122302271
1-[2-[4-(2-amino-5-fluoro-3-pyridinyl)phenoxy]pyrimidin-5-yl]-3-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenyl]urea
CID 118596611
1-[2-[4-[2-amino-5-(trifluoromethyl)-3-pyridinyl]phenoxy]pyrimidin-5-yl]-3-(5-fluoro-2-methylsulfonylphenyl)urea
CID 118596889

Frequently Asked Questions

What is the IUPAC name of 1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea?
The IUPAC name of 1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea (CID 118596459) is 1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea.
What is the SMILES notation for 1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea?
The canonical SMILES for 1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea is O=C(Nc1cnc(Oc2ccc(-c3cnc4ccc(N5CCCC5)nn34)cc2)nc1)Nc1cc(C(F)(F)F)cnc1-c1ccccc1.
What is the InChIKey of 1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea?
The InChIKey is AGJATDMMWPYBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N9O2/c34-33(35,36)23-16-26(30(38-17-23)22-6-2-1-3-7-22)42-31(46)41-24-18-39-32(40-19-24)47-25-10-8-21(9-11-25)27-20-37-28-12-13-29(43-45(27)28)44-14-4-5-15-44/h1-3,6-13,16-20H,4-5,14-15H2,(H2,41,42,46).
What are the key properties of 1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea?
1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea has a molecular weight of 637.63 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-phenyl-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]urea is sourced from PubChem (CID 118596459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).