3-N-(1,3-benzodioxol-5-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine

C21H18FN5O2 — CID 134805691

IUPAC3-N-(1,3-benzodioxol-5-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine
SMILESCN(Cc1ccc(F)cc1)c1ccc2ncc(Nc3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C21H18FN5O2/c1-26(12-14-2-4-15(22)5-3-14)20-9-8-19-23-11-21(27(19)25-20)24-16-6-7-17-18(10-16)29-13-28-17/h2-11,24H,12-13H2,1H3
InChIKeyRNGGBZYAKYPNCE-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.98
Rot. Bonds5

About 3-N-(1,3-benzodioxol-5-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine

3-N-(1,3-benzodioxol-5-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine (PubChem CID 134805691) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine
PubChem CID134805691
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name3-N-(1,3-benzodioxol-5-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine
SMILESCN(Cc1ccc(F)cc1)c1ccc2ncc(Nc3ccc4c(c3)OCO4)n2n1
InChIInChI=1S/C21H18FN5O2/c1-26(12-14-2-4-15(22)5-3-14)20-9-8-19-23-11-21(27(19)25-20)24-16-6-7-17-18(10-16)29-13-28-17/h2-11,24H,12-13H2,1H3
InChIKeyRNGGBZYAKYPNCE-UHFFFAOYSA-N
XLogP3.98
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine?
The IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine (CID 134805691) is 3-N-(1,3-benzodioxol-5-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine.
What is the SMILES notation for 3-N-(1,3-benzodioxol-5-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine is CN(Cc1ccc(F)cc1)c1ccc2ncc(Nc3ccc4c(c3)OCO4)n2n1.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine?
The InChIKey is RNGGBZYAKYPNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-26(12-14-2-4-15(22)5-3-14)20-9-8-19-23-11-21(27(19)25-20)24-16-6-7-17-18(10-16)29-13-28-17/h2-11,24H,12-13H2,1H3.
What are the key properties of 3-N-(1,3-benzodioxol-5-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine?
3-N-(1,3-benzodioxol-5-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine has a molecular weight of 391.41 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,3-benzodioxol-5-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine is sourced from PubChem (CID 134805691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).