1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-butoxysulfanyl-N-ethylethanamine

C24H33N5O3S — CID 163278373

IUPAC1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-butoxysulfanyl-N-ethylethanamine
SMILESC=CCCOc1cc(-c2cc(C(C)N(CC)SOCCCC)ncc2OC)nn2ccnc12
InChIInChI=1S/C24H33N5O3S/c1-6-9-13-31-22-16-21(27-28-12-11-25-24(22)28)19-15-20(26-17-23(19)30-5)18(4)29(8-3)33-32-14-10-7-2/h6,11-12,15-18H,1,7-10,13-14H2,2-5H3
InChIKeyYLMRTSJZSJDMNA-UHFFFAOYSA-N
MW471.63 g/mol
LogP5.52
Rot. Bonds14

About 1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-butoxysulfanyl-N-ethylethanamine

1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-butoxysulfanyl-N-ethylethanamine (PubChem CID 163278373) has the molecular formula C24H33N5O3S and a molecular weight of 471.63 g/mol. Its IUPAC name is 1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-butoxysulfanyl-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-butoxysulfanyl-N-ethylethanamine
PubChem CID163278373
Molecular FormulaC24H33N5O3S
Molecular Weight471.63 g/mol
Exact Mass471.23
IUPAC Name1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-butoxysulfanyl-N-ethylethanamine
SMILESC=CCCOc1cc(-c2cc(C(C)N(CC)SOCCCC)ncc2OC)nn2ccnc12
InChIInChI=1S/C24H33N5O3S/c1-6-9-13-31-22-16-21(27-28-12-11-25-24(22)28)19-15-20(26-17-23(19)30-5)18(4)29(8-3)33-32-14-10-7-2/h6,11-12,15-18H,1,7-10,13-14H2,2-5H3
InChIKeyYLMRTSJZSJDMNA-UHFFFAOYSA-N
XLogP5.52
TPSA74.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-butoxysulfanyl-N-ethylethanamine with MolForge

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Launch Full Analysis

Related Compounds

(1R)-1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-ethylethanamine
CID 163278222
1-[1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-2-pyridinyl]ethyl]-3-(7,7-difluorohept-1-en-4-yl)-1-ethylurea
CID 163278715
tert-butyl-[1-[4-[8-[6-[[tert-butyl(oxido)sulfonio]amino]-9,9,9-trifluorononoxy]-2-methylimidazo[1,2-b]pyridazin-6-yl]-5-methoxy-2-pyridinyl]ethyl-ethylamino]-oxidosulfanium
CID 175485435
(S)-N-[(4R)-9-[6-[2-[(1R)-1-[[(S)-tert-butylsulfinyl]-ethylamino]ethyl]-5-methoxy-4-pyridinyl]-2-methylimidazo[1,2-b]pyridazin-8-yl]oxy-1,1,1-trifluorononan-4-yl]-2-methylpropane-2-sulfinamide
CID 163278338
N-ethyl-N-[1-[5-methoxy-4-[8-[(7R)-10,10,10-trifluoro-7-(methylamino)decoxy]imidazo[1,2-a]pyrazin-6-yl]-2-pyridinyl]ethyl]formamide
CID 163278614
tert-butyl N-[(1R)-1-[4-(4-but-3-enoxy-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl)-5-methoxy-2-pyridinyl]ethyl]-N-ethylcarbamate
CID 163278934
(1R)-1-[6-(8-but-3-enoxyimidazo[1,2-a]pyridin-6-yl)-5-methoxy-2-pyridinyl]-N-ethylethanamine
CID 163278965
4-but-3-enoxy-2-chloroimidazo[2,1-f][1,2,4]triazine
CID 163278334
6-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-8-(2,2-difluoropropoxy)imidazo[1,2-b]pyridazine
CID 157032369
3-(3,3-difluorobutan-2-yl)-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
CID 167117057
6-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-8-(3,3-difluoro-2-methylpropoxy)imidazo[1,2-b]pyridazine
CID 166827239
1-[[5-(4-but-3-enoxyimidazo[2,1-f][1,2,4]triazin-2-yl)-6-methoxy-3-pyridinyl]methyl]-3-[(4S)-7,7-difluorooct-1-en-4-yl]-1-ethylurea
CID 163278741

Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-butoxysulfanyl-N-ethylethanamine?
The IUPAC name of 1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-butoxysulfanyl-N-ethylethanamine (CID 163278373) is 1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-butoxysulfanyl-N-ethylethanamine.
What is the SMILES notation for 1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-butoxysulfanyl-N-ethylethanamine?
The canonical SMILES for 1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-butoxysulfanyl-N-ethylethanamine is C=CCCOc1cc(-c2cc(C(C)N(CC)SOCCCC)ncc2OC)nn2ccnc12.
What is the InChIKey of 1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-butoxysulfanyl-N-ethylethanamine?
The InChIKey is YLMRTSJZSJDMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3S/c1-6-9-13-31-22-16-21(27-28-12-11-25-24(22)28)19-15-20(26-17-23(19)30-5)18(4)29(8-3)33-32-14-10-7-2/h6,11-12,15-18H,1,7-10,13-14H2,2-5H3.
What are the key properties of 1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-butoxysulfanyl-N-ethylethanamine?
1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-butoxysulfanyl-N-ethylethanamine has a molecular weight of 471.63 g/mol, XLogP of 5.52, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8-but-3-enoxyimidazo[1,2-b]pyridazin-6-yl)-5-methoxy-2-pyridinyl]-N-butoxysulfanyl-N-ethylethanamine is sourced from PubChem (CID 163278373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).