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

C28H29N5O3 — CID 118732121

IUPACN-cyclopropyl-4-[8-(oxan-4-ylmethylamino)-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Oc4ccccc4)nn23)cc1
InChIInChI=1S/C28H29N5O3/c34-28(31-22-10-11-22)21-8-6-20(7-9-21)25-18-30-27-24(29-17-19-12-14-35-15-13-19)16-26(32-33(25)27)36-23-4-2-1-3-5-23/h1-9,16,18-19,22,29H,10-15,17H2,(H,31,34)
InChIKeyBGJIRNOWWHDNHP-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.92
Rot. Bonds8

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

N-cyclopropyl-4-[8-(oxan-4-ylmethylamino)-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzamide (PubChem CID 118732121) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-cyclopropyl-4-[8-(oxan-4-ylmethylamino)-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[8-(oxan-4-ylmethylamino)-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzamide
PubChem CID118732121
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC NameN-cyclopropyl-4-[8-(oxan-4-ylmethylamino)-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Oc4ccccc4)nn23)cc1
InChIInChI=1S/C28H29N5O3/c34-28(31-22-10-11-22)21-8-6-20(7-9-21)25-18-30-27-24(29-17-19-12-14-35-15-13-19)16-26(32-33(25)27)36-23-4-2-1-3-5-23/h1-9,16,18-19,22,29H,10-15,17H2,(H,31,34)
InChIKeyBGJIRNOWWHDNHP-UHFFFAOYSA-N
XLogP4.92
TPSA89.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[8-(oxan-4-ylmethylamino)-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-[8-(oxan-4-ylmethylamino)-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzamide (CID 118732121) is N-cyclopropyl-4-[8-(oxan-4-ylmethylamino)-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[8-(oxan-4-ylmethylamino)-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[8-(oxan-4-ylmethylamino)-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzamide is O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Oc4ccccc4)nn23)cc1.
What is the InChIKey of N-cyclopropyl-4-[8-(oxan-4-ylmethylamino)-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzamide?
The InChIKey is BGJIRNOWWHDNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c34-28(31-22-10-11-22)21-8-6-20(7-9-21)25-18-30-27-24(29-17-19-12-14-35-15-13-19)16-26(32-33(25)27)36-23-4-2-1-3-5-23/h1-9,16,18-19,22,29H,10-15,17H2,(H,31,34).
What are the key properties of N-cyclopropyl-4-[8-(oxan-4-ylmethylamino)-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzamide?
N-cyclopropyl-4-[8-(oxan-4-ylmethylamino)-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzamide has a molecular weight of 483.57 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[8-(oxan-4-ylmethylamino)-6-phenoxyimidazo[1,2-b]pyridazin-3-yl]benzamide is sourced from PubChem (CID 118732121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).