N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-methyl-1-phenylpyrazol-4-yl)-8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-amine

C28H28N8O — CID 89103784

IUPACN-[(E)-(3-methylphenyl)methylideneamino]-2-(5-methyl-1-phenylpyrazol-4-yl)-8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-amine
SMILESCc1cccc(/C=N/Nc2cc(N3CCOCC3)c3nc(-c4cnn(-c5ccccc5)c4C)cn3n2)c1
InChIInChI=1S/C28H28N8O/c1-20-7-6-8-22(15-20)17-29-32-27-16-26(34-11-13-37-14-12-34)28-31-25(19-35(28)33-27)24-18-30-36(21(24)2)23-9-4-3-5-10-23/h3-10,15-19H,11-14H2,1-2H3,(H,32,33)/b29-17+
InChIKeyOIVQSBYOJLHLAY-STBIYBPSSA-N
MW492.59 g/mol
LogP4.48
Rot. Bonds6

About N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-methyl-1-phenylpyrazol-4-yl)-8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-amine

N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-methyl-1-phenylpyrazol-4-yl)-8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-amine (PubChem CID 89103784) has the molecular formula C28H28N8O and a molecular weight of 492.59 g/mol. Its IUPAC name is N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-methyl-1-phenylpyrazol-4-yl)-8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(E)-(3-methylphenyl)methylideneamino]-2-(5-methyl-1-phenylpyrazol-4-yl)-8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-amine
PubChem CID89103784
Molecular FormulaC28H28N8O
Molecular Weight492.59 g/mol
Exact Mass492.24
IUPAC NameN-[(E)-(3-methylphenyl)methylideneamino]-2-(5-methyl-1-phenylpyrazol-4-yl)-8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-amine
SMILESCc1cccc(/C=N/Nc2cc(N3CCOCC3)c3nc(-c4cnn(-c5ccccc5)c4C)cn3n2)c1
InChIInChI=1S/C28H28N8O/c1-20-7-6-8-22(15-20)17-29-32-27-16-26(34-11-13-37-14-12-34)28-31-25(19-35(28)33-27)24-18-30-36(21(24)2)23-9-4-3-5-10-23/h3-10,15-19H,11-14H2,1-2H3,(H,32,33)/b29-17+
InChIKeyOIVQSBYOJLHLAY-STBIYBPSSA-N
XLogP4.48
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-methyl-1-phenylpyrazol-4-yl)-8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-methyl-1-phenylpyrazol-4-yl)-8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-amine (CID 89103784) is N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-methyl-1-phenylpyrazol-4-yl)-8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-methyl-1-phenylpyrazol-4-yl)-8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-methyl-1-phenylpyrazol-4-yl)-8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-amine is Cc1cccc(/C=N/Nc2cc(N3CCOCC3)c3nc(-c4cnn(-c5ccccc5)c4C)cn3n2)c1.
What is the InChIKey of N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-methyl-1-phenylpyrazol-4-yl)-8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-amine?
The InChIKey is OIVQSBYOJLHLAY-STBIYBPSSA-N. The full InChI is InChI=1S/C28H28N8O/c1-20-7-6-8-22(15-20)17-29-32-27-16-26(34-11-13-37-14-12-34)28-31-25(19-35(28)33-27)24-18-30-36(21(24)2)23-9-4-3-5-10-23/h3-10,15-19H,11-14H2,1-2H3,(H,32,33)/b29-17+.
What are the key properties of N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-methyl-1-phenylpyrazol-4-yl)-8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-amine?
N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-methyl-1-phenylpyrazol-4-yl)-8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-amine has a molecular weight of 492.59 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methylphenyl)methylideneamino]-2-(5-methyl-1-phenylpyrazol-4-yl)-8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 89103784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).