3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

C15H21BN4O2 — CID 170806496

IUPAC3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCC1(C)OB(C(=Cc2cnc3cccnn23)CN)OC1(C)C
InChIInChI=1S/C15H21BN4O2/c1-14(2)15(3,4)22-16(21-14)11(9-17)8-12-10-18-13-6-5-7-19-20(12)13/h5-8,10H,9,17H2,1-4H3
InChIKeySPBIAFHKYAOARZ-UHFFFAOYSA-N
MW300.17 g/mol
LogP1.70
Rot. Bonds3

About 3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 170806496) has the molecular formula C15H21BN4O2 and a molecular weight of 300.17 g/mol. Its IUPAC name is 3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
PubChem CID170806496
Molecular FormulaC15H21BN4O2
Molecular Weight300.17 g/mol
Exact Mass300.18
IUPAC Name3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCC1(C)OB(C(=Cc2cnc3cccnn23)CN)OC1(C)C
InChIInChI=1S/C15H21BN4O2/c1-14(2)15(3,4)22-16(21-14)11(9-17)8-12-10-18-13-6-5-7-19-20(12)13/h5-8,10H,9,17H2,1-4H3
InChIKeySPBIAFHKYAOARZ-UHFFFAOYSA-N
XLogP1.70
TPSA74.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The IUPAC name of 3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 170806496) is 3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.
What is the SMILES notation for 3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The canonical SMILES for 3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is CC1(C)OB(C(=Cc2cnc3cccnn23)CN)OC1(C)C.
What is the InChIKey of 3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The InChIKey is SPBIAFHKYAOARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN4O2/c1-14(2)15(3,4)22-16(21-14)11(9-17)8-12-10-18-13-6-5-7-19-20(12)13/h5-8,10H,9,17H2,1-4H3.
What are the key properties of 3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 300.17 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazo[1,2-b]pyridazin-3-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 170806496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).