(2S)-2-[[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol

C18H22N4O2 — CID 44580312

IUPAC(2S)-2-[[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(CO)cc3)n2n1
InChIInChI=1S/C18H22N4O2/c1-12(2)15(11-24)20-17-7-8-18-19-9-16(22(18)21-17)14-5-3-13(10-23)4-6-14/h3-9,12,15,23-24H,10-11H2,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyWEPYENACHWSGDO-OAHLLOKOSA-N
MW326.40 g/mol
LogP2.32
Rot. Bonds6

About (2S)-2-[[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol

(2S)-2-[[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol (PubChem CID 44580312) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2S)-2-[[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol
PubChem CID44580312
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(2S)-2-[[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(CO)cc3)n2n1
InChIInChI=1S/C18H22N4O2/c1-12(2)15(11-24)20-17-7-8-18-19-9-16(22(18)21-17)14-5-3-13(10-23)4-6-14/h3-9,12,15,23-24H,10-11H2,1-2H3,(H,20,21)/t15-/m1/s1
InChIKeyWEPYENACHWSGDO-OAHLLOKOSA-N
XLogP2.32
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol (CID 44580312) is (2S)-2-[[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)Nc1ccc2ncc(-c3ccc(CO)cc3)n2n1.
What is the InChIKey of (2S)-2-[[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol?
The InChIKey is WEPYENACHWSGDO-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-12(2)15(11-24)20-17-7-8-18-19-9-16(22(18)21-17)14-5-3-13(10-23)4-6-14/h3-9,12,15,23-24H,10-11H2,1-2H3,(H,20,21)/t15-/m1/s1.
What are the key properties of (2S)-2-[[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol?
(2S)-2-[[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol has a molecular weight of 326.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[4-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 44580312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).