3-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methyl-1-phenylurea

C25H22FN7O — CID 90246109

IUPAC3-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methyl-1-phenylurea
SMILESCc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)N(C)c4ccccc4)cn3n2)n1C
InChIInChI=1S/C25H22FN7O/c1-16-27-23(17-9-11-18(26)12-10-17)24(31(16)2)20-13-14-22-28-21(15-33(22)30-20)29-25(34)32(3)19-7-5-4-6-8-19/h4-15H,1-3H3,(H,29,34)
InChIKeyKTXWKFYLFRNBSM-UHFFFAOYSA-N
MW455.50 g/mol
LogP4.91
Rot. Bonds4

About 3-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methyl-1-phenylurea

3-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methyl-1-phenylurea (PubChem CID 90246109) has the molecular formula C25H22FN7O and a molecular weight of 455.50 g/mol. Its IUPAC name is 3-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methyl-1-phenylurea.

Molecular Properties

Compound Name3-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methyl-1-phenylurea
PubChem CID90246109
Molecular FormulaC25H22FN7O
Molecular Weight455.50 g/mol
Exact Mass455.19
IUPAC Name3-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methyl-1-phenylurea
SMILESCc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)N(C)c4ccccc4)cn3n2)n1C
InChIInChI=1S/C25H22FN7O/c1-16-27-23(17-9-11-18(26)12-10-17)24(31(16)2)20-13-14-22-28-21(15-33(22)30-20)29-25(34)32(3)19-7-5-4-6-8-19/h4-15H,1-3H3,(H,29,34)
InChIKeyKTXWKFYLFRNBSM-UHFFFAOYSA-N
XLogP4.91
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methyl-1-phenylurea?
The IUPAC name of 3-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methyl-1-phenylurea (CID 90246109) is 3-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methyl-1-phenylurea.
What is the SMILES notation for 3-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methyl-1-phenylurea?
The canonical SMILES for 3-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methyl-1-phenylurea is Cc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)N(C)c4ccccc4)cn3n2)n1C.
What is the InChIKey of 3-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methyl-1-phenylurea?
The InChIKey is KTXWKFYLFRNBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O/c1-16-27-23(17-9-11-18(26)12-10-17)24(31(16)2)20-13-14-22-28-21(15-33(22)30-20)29-25(34)32(3)19-7-5-4-6-8-19/h4-15H,1-3H3,(H,29,34).
What are the key properties of 3-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methyl-1-phenylurea?
3-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methyl-1-phenylurea has a molecular weight of 455.50 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-methyl-1-phenylurea is sourced from PubChem (CID 90246109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).