(2S)-3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol

C20H26N4O4 — CID 58857879

IUPAC(2S)-3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
SMILESCOc1cc(-c2cnc3ccc(N[C@H](CO)C(C)C)nn23)cc(OC)c1OC
InChIInChI=1S/C20H26N4O4/c1-12(2)14(11-25)22-18-6-7-19-21-10-15(24(19)23-18)13-8-16(26-3)20(28-5)17(9-13)27-4/h6-10,12,14,25H,11H2,1-5H3,(H,22,23)/t14-/m1/s1
InChIKeyKFLPIXASJGGHSF-CQSZACIVSA-N
MW386.45 g/mol
LogP2.85
Rot. Bonds8

About (2S)-3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol

(2S)-3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol (PubChem CID 58857879) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
PubChem CID58857879
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name(2S)-3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
SMILESCOc1cc(-c2cnc3ccc(N[C@H](CO)C(C)C)nn23)cc(OC)c1OC
InChIInChI=1S/C20H26N4O4/c1-12(2)14(11-25)22-18-6-7-19-21-10-15(24(19)23-18)13-8-16(26-3)20(28-5)17(9-13)27-4/h6-10,12,14,25H,11H2,1-5H3,(H,22,23)/t14-/m1/s1
InChIKeyKFLPIXASJGGHSF-CQSZACIVSA-N
XLogP2.85
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol?
The IUPAC name of (2S)-3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol (CID 58857879) is (2S)-3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol?
The canonical SMILES for (2S)-3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol is COc1cc(-c2cnc3ccc(N[C@H](CO)C(C)C)nn23)cc(OC)c1OC.
What is the InChIKey of (2S)-3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol?
The InChIKey is KFLPIXASJGGHSF-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-12(2)14(11-25)22-18-6-7-19-21-10-15(24(19)23-18)13-8-16(26-3)20(28-5)17(9-13)27-4/h6-10,12,14,25H,11H2,1-5H3,(H,22,23)/t14-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol?
(2S)-3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol has a molecular weight of 386.45 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol is sourced from PubChem (CID 58857879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).