1-[1-[3-[(5,7-difluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1-methylurea

C20H17F2N7O2 — CID 78153609

IUPAC1-[1-[3-[(5,7-difluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1-methylurea
SMILESCC(=NN(C)C(N)=O)c1ccc2ncc(C(O)c3c(F)cc4ncccc4c3F)n2n1
InChIInChI=1S/C20H17F2N7O2/c1-10(26-28(2)20(23)31)13-5-6-16-25-9-15(29(16)27-13)19(30)17-12(21)8-14-11(18(17)22)4-3-7-24-14/h3-9,19,30H,1-2H3,(H2,23,31)
InChIKeyGVZDSDIQCOOLMF-UHFFFAOYSA-N
MW425.40 g/mol
LogP2.37
Rot. Bonds4

About 1-[1-[3-[(5,7-difluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1-methylurea

1-[1-[3-[(5,7-difluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1-methylurea (PubChem CID 78153609) has the molecular formula C20H17F2N7O2 and a molecular weight of 425.40 g/mol. Its IUPAC name is 1-[1-[3-[(5,7-difluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1-methylurea.

Molecular Properties

Compound Name1-[1-[3-[(5,7-difluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1-methylurea
PubChem CID78153609
Molecular FormulaC20H17F2N7O2
Molecular Weight425.40 g/mol
Exact Mass425.14
IUPAC Name1-[1-[3-[(5,7-difluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1-methylurea
SMILESCC(=NN(C)C(N)=O)c1ccc2ncc(C(O)c3c(F)cc4ncccc4c3F)n2n1
InChIInChI=1S/C20H17F2N7O2/c1-10(26-28(2)20(23)31)13-5-6-16-25-9-15(29(16)27-13)19(30)17-12(21)8-14-11(18(17)22)4-3-7-24-14/h3-9,19,30H,1-2H3,(H2,23,31)
InChIKeyGVZDSDIQCOOLMF-UHFFFAOYSA-N
XLogP2.37
TPSA122.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[(5,7-difluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1-methylurea?
The IUPAC name of 1-[1-[3-[(5,7-difluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1-methylurea (CID 78153609) is 1-[1-[3-[(5,7-difluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1-methylurea.
What is the SMILES notation for 1-[1-[3-[(5,7-difluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1-methylurea?
The canonical SMILES for 1-[1-[3-[(5,7-difluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1-methylurea is CC(=NN(C)C(N)=O)c1ccc2ncc(C(O)c3c(F)cc4ncccc4c3F)n2n1.
What is the InChIKey of 1-[1-[3-[(5,7-difluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1-methylurea?
The InChIKey is GVZDSDIQCOOLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N7O2/c1-10(26-28(2)20(23)31)13-5-6-16-25-9-15(29(16)27-13)19(30)17-12(21)8-14-11(18(17)22)4-3-7-24-14/h3-9,19,30H,1-2H3,(H2,23,31).
What are the key properties of 1-[1-[3-[(5,7-difluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1-methylurea?
1-[1-[3-[(5,7-difluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1-methylurea has a molecular weight of 425.40 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[(5,7-difluoroquinolin-6-yl)-hydroxymethyl]imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]-1-methylurea is sourced from PubChem (CID 78153609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).