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

C28H36N6O2 — CID 87057562

IUPAC4-[6-(cyclohexylamino)-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/C28H36N6O2/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/h6-9,16,18-19,22-23,29H,1-5,10-15,17H2,(H,31,33)(H,32,35)
InChIKeyZOSFYOBMRYUXAN-UHFFFAOYSA-N
MW488.64 g/mol
LogP4.87
Rot. Bonds8

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

4-[6-(cyclohexylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide (PubChem CID 87057562) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 4-[6-(cyclohexylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[6-(cyclohexylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide
PubChem CID87057562
Molecular FormulaC28H36N6O2
Molecular Weight488.64 g/mol
Exact Mass488.29
IUPAC Name4-[6-(cyclohexylamino)-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/C28H36N6O2/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/h6-9,16,18-19,22-23,29H,1-5,10-15,17H2,(H,31,33)(H,32,35)
InChIKeyZOSFYOBMRYUXAN-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 ≤ 500488.64
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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Related Compounds

Imidazopyridine, 44
CID 25138268
N-cyclopropyl-4-(8-((tetrahydro-2H-pyran-4-yl)methylamino)-6-(1,1,1-trifluoro-2-methylpropan-2-ylamino)imidazo(1,2-b)pyridazin-3-yl)benzamide
CID 66603863
Imidazopyridazin 1
CID 5459373
N-(3-(1H-imidazol-1-yl)propyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3113005
Jqez5
CID 121322599
(4S)-3-[(cyclopropylmethyl)amino]-N-(4-phenylpyridin-3-yl)imidazo[1,2-b]pyridazine-8-carboxamide
CID 134551721
4-[4-[3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
CID 137348547
Benzamide, N-cyclopropyl-4-[6-[difluoro(3-fluorophenyl)methyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-
CID 71735119
N-cyclopropyl-4-[6-[1-(2,3-difluorophenyl)cyclopropyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735441
N-cyclopropyl-4-[5-[[(1S,2R)-2-hydroxycyclohexyl]amino]-7-(oxan-4-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylbenzamide
CID 118452843
US10774086, Example 17
CID 134551553
US10774086, Example 13
CID 134551589

Frequently Asked Questions

What is the IUPAC name of 4-[6-(cyclohexylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[6-(cyclohexylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide (CID 87057562) is 4-[6-(cyclohexylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[6-(cyclohexylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[6-(cyclohexylamino)-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-(cyclohexylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide?
The InChIKey is ZOSFYOBMRYUXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2/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/h6-9,16,18-19,22-23,29H,1-5,10-15,17H2,(H,31,33)(H,32,35).
What are the key properties of 4-[6-(cyclohexylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide?
4-[6-(cyclohexylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide has a molecular weight of 488.64 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-(cyclohexylamino)-8-(oxan-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropylbenzamide is sourced from PubChem (CID 87057562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).