(2S)-2-[[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol

C17H21N5O — CID 46937115

IUPAC(2S)-2-[[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1ccc2ncc(-c3cccc(N)c3)n2n1
InChIInChI=1S/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyPUMVONFFLKPPIM-CQSZACIVSA-N
MW311.39 g/mol
LogP2.41
Rot. Bonds5

About (2S)-2-[[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol

(2S)-2-[[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol (PubChem CID 46937115) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is (2S)-2-[[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol
PubChem CID46937115
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name(2S)-2-[[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1ccc2ncc(-c3cccc(N)c3)n2n1
InChIInChI=1S/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyPUMVONFFLKPPIM-CQSZACIVSA-N
XLogP2.41
TPSA88.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol (CID 46937115) is (2S)-2-[[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cccc(N)c3)n2n1.
What is the InChIKey of (2S)-2-[[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol?
The InChIKey is PUMVONFFLKPPIM-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (2S)-2-[[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol?
(2S)-2-[[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol has a molecular weight of 311.39 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 46937115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).