N-cyclopropyl-4-[6-(2-hydroxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

C28H29N5O4 — CID 118732124

IUPACN-cyclopropyl-4-[6-(2-hydroxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Oc4ccccc4O)nn23)cc1
InChIInChI=1S/C28H29N5O4/c34-24-3-1-2-4-25(24)37-26-15-22(29-16-18-11-13-36-14-12-18)27-30-17-23(33(27)32-26)19-5-7-20(8-6-19)28(35)31-21-9-10-21/h1-8,15,17-18,21,29,34H,9-14,16H2,(H,31,35)
InChIKeyUWDDQSLWJFYWBY-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.62
Rot. Bonds8

About N-cyclopropyl-4-[6-(2-hydroxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide

N-cyclopropyl-4-[6-(2-hydroxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 118732124) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(2-hydroxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(2-hydroxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
PubChem CID118732124
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC NameN-cyclopropyl-4-[6-(2-hydroxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Oc4ccccc4O)nn23)cc1
InChIInChI=1S/C28H29N5O4/c34-24-3-1-2-4-25(24)37-26-15-22(29-16-18-11-13-36-14-12-18)27-30-17-23(33(27)32-26)19-5-7-20(8-6-19)28(35)31-21-9-10-21/h1-8,15,17-18,21,29,34H,9-14,16H2,(H,31,35)
InChIKeyUWDDQSLWJFYWBY-UHFFFAOYSA-N
XLogP4.62
TPSA110.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(2-hydroxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-[6-(2-hydroxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide (CID 118732124) is N-cyclopropyl-4-[6-(2-hydroxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(2-hydroxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(2-hydroxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Oc4ccccc4O)nn23)cc1.
What is the InChIKey of N-cyclopropyl-4-[6-(2-hydroxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
The InChIKey is UWDDQSLWJFYWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c34-24-3-1-2-4-25(24)37-26-15-22(29-16-18-11-13-36-14-12-18)27-30-17-23(33(27)32-26)19-5-7-20(8-6-19)28(35)31-21-9-10-21/h1-8,15,17-18,21,29,34H,9-14,16H2,(H,31,35).
What are the key properties of N-cyclopropyl-4-[6-(2-hydroxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide?
N-cyclopropyl-4-[6-(2-hydroxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 499.57 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(2-hydroxyphenoxy)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 118732124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).