3,6-bis[[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-(4-fluorophenyl)hexane-1,4-diol

C40H33FN8O4 — CID 123909821

IUPAC3,6-bis[[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-(4-fluorophenyl)hexane-1,4-diol
SMILESOCCC(Nc1ccc2ncc(-c3cc4ccccc4o3)n2n1)C(O)(CCNc1ccc2ncc(-c3cc4ccccc4o3)n2n1)c1ccc(F)cc1
InChIInChI=1S/C40H33FN8O4/c41-28-11-9-27(10-12-28)40(51,18-19-42-36-13-15-38-43-23-29(48(38)46-36)33-21-25-5-1-3-7-31(25)52-33)35(17-20-50)45-37-14-16-39-44-24-30(49(39)47-37)34-22-26-6-2-4-8-32(26)53-34/h1-16,21-24,35,50-51H,17-20H2,(H,42,46)(H,45,47)
InChIKeyIONXDXDEGCHWQQ-UHFFFAOYSA-N
MW708.75 g/mol
LogP7.29
Rot. Bonds12

About 3,6-bis[[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-(4-fluorophenyl)hexane-1,4-diol

3,6-bis[[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-(4-fluorophenyl)hexane-1,4-diol (PubChem CID 123909821) has the molecular formula C40H33FN8O4 and a molecular weight of 708.75 g/mol. Its IUPAC name is 3,6-bis[[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-(4-fluorophenyl)hexane-1,4-diol.

Molecular Properties

Compound Name3,6-bis[[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-(4-fluorophenyl)hexane-1,4-diol
PubChem CID123909821
Molecular FormulaC40H33FN8O4
Molecular Weight708.75 g/mol
Exact Mass708.26
IUPAC Name3,6-bis[[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-(4-fluorophenyl)hexane-1,4-diol
SMILESOCCC(Nc1ccc2ncc(-c3cc4ccccc4o3)n2n1)C(O)(CCNc1ccc2ncc(-c3cc4ccccc4o3)n2n1)c1ccc(F)cc1
InChIInChI=1S/C40H33FN8O4/c41-28-11-9-27(10-12-28)40(51,18-19-42-36-13-15-38-43-23-29(48(38)46-36)33-21-25-5-1-3-7-31(25)52-33)35(17-20-50)45-37-14-16-39-44-24-30(49(39)47-37)34-22-26-6-2-4-8-32(26)53-34/h1-16,21-24,35,50-51H,17-20H2,(H,42,46)(H,45,47)
InChIKeyIONXDXDEGCHWQQ-UHFFFAOYSA-N
XLogP7.29
TPSA151.18 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.75
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

Mnk1/2-IN-5
CID 71468412
3-[3-(4-Fluoro-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxycyclobutan-1-amine
CID 71528850
Mnk1/2-IN-7
CID 155326246
4-[5-(furan-2-yl)-4-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl]phenol
CID 137638664
N-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]-N',N'-dimethylethane-1,2-diamine
CID 58857589
3-(1-benzofuran-2-yl)-N-(pyridin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
CID 58857759
3-(1-benzofuran-2-yl)-N-(2-pyridin-2-ylethyl)imidazo[1,2-b]pyridazin-6-amine
CID 58857771
US9730929, Example 18
CID 71077200
{(2S)-1-[3-(1-Benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl}methanol
CID 71144743
1-[3-(1-Benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]azetidin-3-ol
CID 71144746
[(2R)-1-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]methanol
CID 71144852
{(3S)-1-[3-(1-Benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl}methanol
CID 71144923

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-(4-fluorophenyl)hexane-1,4-diol?
The IUPAC name of 3,6-bis[[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-(4-fluorophenyl)hexane-1,4-diol (CID 123909821) is 3,6-bis[[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-(4-fluorophenyl)hexane-1,4-diol.
What is the SMILES notation for 3,6-bis[[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-(4-fluorophenyl)hexane-1,4-diol?
The canonical SMILES for 3,6-bis[[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-(4-fluorophenyl)hexane-1,4-diol is OCCC(Nc1ccc2ncc(-c3cc4ccccc4o3)n2n1)C(O)(CCNc1ccc2ncc(-c3cc4ccccc4o3)n2n1)c1ccc(F)cc1.
What is the InChIKey of 3,6-bis[[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-(4-fluorophenyl)hexane-1,4-diol?
The InChIKey is IONXDXDEGCHWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33FN8O4/c41-28-11-9-27(10-12-28)40(51,18-19-42-36-13-15-38-43-23-29(48(38)46-36)33-21-25-5-1-3-7-31(25)52-33)35(17-20-50)45-37-14-16-39-44-24-30(49(39)47-37)34-22-26-6-2-4-8-32(26)53-34/h1-16,21-24,35,50-51H,17-20H2,(H,42,46)(H,45,47).
What are the key properties of 3,6-bis[[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-(4-fluorophenyl)hexane-1,4-diol?
3,6-bis[[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-(4-fluorophenyl)hexane-1,4-diol has a molecular weight of 708.75 g/mol, XLogP of 7.29, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]amino]-4-(4-fluorophenyl)hexane-1,4-diol is sourced from PubChem (CID 123909821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).