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

C22H20FN5O2 — CID 134807285

IUPAC3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine
SMILESCN(Cc1ccc(F)cc1)c1ccc2ncc(Nc3ccc4c(c3)OCCO4)n2n1
InChIInChI=1S/C22H20FN5O2/c1-27(14-15-2-4-16(23)5-3-15)21-9-8-20-24-13-22(28(20)26-21)25-17-6-7-18-19(12-17)30-11-10-29-18/h2-9,12-13,25H,10-11,14H2,1H3
InChIKeyBSPXOORWXCIODN-UHFFFAOYSA-N
MW405.43 g/mol
LogP4.02
Rot. Bonds5

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

3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine (PubChem CID 134807285) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine.

Molecular Properties

Compound Name3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine
PubChem CID134807285
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine
SMILESCN(Cc1ccc(F)cc1)c1ccc2ncc(Nc3ccc4c(c3)OCCO4)n2n1
InChIInChI=1S/C22H20FN5O2/c1-27(14-15-2-4-16(23)5-3-15)21-9-8-20-24-13-22(28(20)26-21)25-17-6-7-18-19(12-17)30-11-10-29-18/h2-9,12-13,25H,10-11,14H2,1H3
InChIKeyBSPXOORWXCIODN-UHFFFAOYSA-N
XLogP4.02
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine?
The IUPAC name of 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine (CID 134807285) is 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine.
What is the SMILES notation for 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine?
The canonical SMILES for 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine is CN(Cc1ccc(F)cc1)c1ccc2ncc(Nc3ccc4c(c3)OCCO4)n2n1.
What is the InChIKey of 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine?
The InChIKey is BSPXOORWXCIODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-27(14-15-2-4-16(23)5-3-15)21-9-8-20-24-13-22(28(20)26-21)25-17-6-7-18-19(12-17)30-11-10-29-18/h2-9,12-13,25H,10-11,14H2,1H3.
What are the key properties of 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine?
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine has a molecular weight of 405.43 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-fluorophenyl)methyl]-6-N-methylimidazo[1,2-b]pyridazine-3,6-diamine is sourced from PubChem (CID 134807285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).