4-[6-anilino-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide

C28H30N6O2 — CID 118732125

IUPAC4-[6-anilino-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Nc4ccccc4)nn23)cc1
InChIInChI=1S/C28H30N6O2/c35-28(32-23-10-11-23)21-8-6-20(7-9-21)25-18-30-27-24(29-17-19-12-14-36-15-13-19)16-26(33-34(25)27)31-22-4-2-1-3-5-22/h1-9,16,18-19,23,29H,10-15,17H2,(H,31,33)(H,32,35)
InChIKeyWBPMPCBHWGNBBF-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.87
Rot. Bonds8

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

4-[6-anilino-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide (PubChem CID 118732125) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 4-[6-anilino-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[6-anilino-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide
PubChem CID118732125
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name4-[6-anilino-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Nc4ccccc4)nn23)cc1
InChIInChI=1S/C28H30N6O2/c35-28(32-23-10-11-23)21-8-6-20(7-9-21)25-18-30-27-24(29-17-19-12-14-36-15-13-19)16-26(33-34(25)27)31-22-4-2-1-3-5-22/h1-9,16,18-19,23,29H,10-15,17H2,(H,31,33)(H,32,35)
InChIKeyWBPMPCBHWGNBBF-UHFFFAOYSA-N
XLogP4.87
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-anilino-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[6-anilino-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide (CID 118732125) is 4-[6-anilino-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[6-anilino-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[6-anilino-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide is O=C(NC1CC1)c1ccc(-c2cnc3c(NCC4CCOCC4)cc(Nc4ccccc4)nn23)cc1.
What is the InChIKey of 4-[6-anilino-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide?
The InChIKey is WBPMPCBHWGNBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c35-28(32-23-10-11-23)21-8-6-20(7-9-21)25-18-30-27-24(29-17-19-12-14-36-15-13-19)16-26(33-34(25)27)31-22-4-2-1-3-5-22/h1-9,16,18-19,23,29H,10-15,17H2,(H,31,33)(H,32,35).
What are the key properties of 4-[6-anilino-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide?
4-[6-anilino-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide has a molecular weight of 482.59 g/mol, XLogP of 4.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-anilino-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide is sourced from PubChem (CID 118732125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).