[6-(butan-2-ylamino)imidazo[1,2-b]pyridazin-8-yl]-(oxan-4-ylmethyl)carbamic acid

C17H25N5O3 — CID 66604226

IUPAC[6-(butan-2-ylamino)imidazo[1,2-b]pyridazin-8-yl]-(oxan-4-ylmethyl)carbamic acid
SMILESCCC(C)Nc1cc(N(CC2CCOCC2)C(=O)O)c2nccn2n1
InChIInChI=1S/C17H25N5O3/c1-3-12(2)19-15-10-14(16-18-6-7-22(16)20-15)21(17(23)24)11-13-4-8-25-9-5-13/h6-7,10,12-13H,3-5,8-9,11H2,1-2H3,(H,19,20)(H,23,24)
InChIKeyHEKOAWVLIYYGAJ-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.85
Rot. Bonds6

About [6-(butan-2-ylamino)imidazo[1,2-b]pyridazin-8-yl]-(oxan-4-ylmethyl)carbamic acid

[6-(butan-2-ylamino)imidazo[1,2-b]pyridazin-8-yl]-(oxan-4-ylmethyl)carbamic acid (PubChem CID 66604226) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is [6-(butan-2-ylamino)imidazo[1,2-b]pyridazin-8-yl]-(oxan-4-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[6-(butan-2-ylamino)imidazo[1,2-b]pyridazin-8-yl]-(oxan-4-ylmethyl)carbamic acid
PubChem CID66604226
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name[6-(butan-2-ylamino)imidazo[1,2-b]pyridazin-8-yl]-(oxan-4-ylmethyl)carbamic acid
SMILESCCC(C)Nc1cc(N(CC2CCOCC2)C(=O)O)c2nccn2n1
InChIInChI=1S/C17H25N5O3/c1-3-12(2)19-15-10-14(16-18-6-7-22(16)20-15)21(17(23)24)11-13-4-8-25-9-5-13/h6-7,10,12-13H,3-5,8-9,11H2,1-2H3,(H,19,20)(H,23,24)
InChIKeyHEKOAWVLIYYGAJ-UHFFFAOYSA-N
XLogP2.85
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [6-(butan-2-ylamino)imidazo[1,2-b]pyridazin-8-yl]-(oxan-4-ylmethyl)carbamic acid?
The IUPAC name of [6-(butan-2-ylamino)imidazo[1,2-b]pyridazin-8-yl]-(oxan-4-ylmethyl)carbamic acid (CID 66604226) is [6-(butan-2-ylamino)imidazo[1,2-b]pyridazin-8-yl]-(oxan-4-ylmethyl)carbamic acid.
What is the SMILES notation for [6-(butan-2-ylamino)imidazo[1,2-b]pyridazin-8-yl]-(oxan-4-ylmethyl)carbamic acid?
The canonical SMILES for [6-(butan-2-ylamino)imidazo[1,2-b]pyridazin-8-yl]-(oxan-4-ylmethyl)carbamic acid is CCC(C)Nc1cc(N(CC2CCOCC2)C(=O)O)c2nccn2n1.
What is the InChIKey of [6-(butan-2-ylamino)imidazo[1,2-b]pyridazin-8-yl]-(oxan-4-ylmethyl)carbamic acid?
The InChIKey is HEKOAWVLIYYGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-3-12(2)19-15-10-14(16-18-6-7-22(16)20-15)21(17(23)24)11-13-4-8-25-9-5-13/h6-7,10,12-13H,3-5,8-9,11H2,1-2H3,(H,19,20)(H,23,24).
What are the key properties of [6-(butan-2-ylamino)imidazo[1,2-b]pyridazin-8-yl]-(oxan-4-ylmethyl)carbamic acid?
[6-(butan-2-ylamino)imidazo[1,2-b]pyridazin-8-yl]-(oxan-4-ylmethyl)carbamic acid has a molecular weight of 347.42 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(butan-2-ylamino)imidazo[1,2-b]pyridazin-8-yl]-(oxan-4-ylmethyl)carbamic acid is sourced from PubChem (CID 66604226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).