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

C30H21F3N8O3 — CID 90371698

IUPAC1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-c5cccnc5)cn4)cc3)n2n1
InChIInChI=1S/C30H21F3N8O3/c1-43-27-11-10-26-35-17-25(41(26)40-27)18-4-7-22(8-5-18)44-29-36-15-21(16-37-29)38-28(42)39-24-13-20(30(31,32)33)6-9-23(24)19-3-2-12-34-14-19/h2-17H,1H3,(H2,38,39,42)
InChIKeyMEPDUVZCFVABFB-UHFFFAOYSA-N
MW598.55 g/mol
LogP6.71
Rot. Bonds7

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

1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 90371698) has the molecular formula C30H21F3N8O3 and a molecular weight of 598.55 g/mol. Its IUPAC name is 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID90371698
Molecular FormulaC30H21F3N8O3
Molecular Weight598.55 g/mol
Exact Mass598.17
IUPAC Name1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-c5cccnc5)cn4)cc3)n2n1
InChIInChI=1S/C30H21F3N8O3/c1-43-27-11-10-26-35-17-25(41(26)40-27)18-4-7-22(8-5-18)44-29-36-15-21(16-37-29)38-28(42)39-24-13-20(30(31,32)33)6-9-23(24)19-3-2-12-34-14-19/h2-17H,1H3,(H2,38,39,42)
InChIKeyMEPDUVZCFVABFB-UHFFFAOYSA-N
XLogP6.71
TPSA128.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.55
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Pyrazolo[1,5-b]pyridazine deriv. 69
CID 6539411
Lut-014
CID 138319775
2-(3-Methoxyphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 25144373
N-(4-(4-methylpiperazin-1-yl)benzyl)-3-(4-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-amine
CID 44530412
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 44530413
N-((6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-7-methoxy-1,5-naphthyridin-4-amine
CID 45102733
N-((6-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-7-methoxy-1,5-naphthyridin-4-amine
CID 45487862
7-methoxy-N-((6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-1,5-naphthyridin-4-amine
CID 45487864
N-[3-(imidazo[1,2-b]pyridazin-6-yloxy)phenyl]-N'-[3-(trifluoromethyl)phenyl]urea
CID 57505526
5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59186181
3-(3,4-dimethoxyphenyl)-N-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 59662345
1-[4-[4-Amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 132204462

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea (CID 90371698) is 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is COc1ccc2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-c5cccnc5)cn4)cc3)n2n1.
What is the InChIKey of 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is MEPDUVZCFVABFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N8O3/c1-43-27-11-10-26-35-17-25(41(26)40-27)18-4-7-22(8-5-18)44-29-36-15-21(16-37-29)38-28(42)39-24-13-20(30(31,32)33)6-9-23(24)19-3-2-12-34-14-19/h2-17H,1H3,(H2,38,39,42).
What are the key properties of 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 598.55 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)phenoxy]pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90371698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).