3-[4-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-2-yl]-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine

C23H27N5O3S — CID 90368885

IUPAC3-[4-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-2-yl]-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine
SMILESC[C@H]1CN(c2cccc3oc(-c4cnc5ccc(OCCCS(C)=O)nn45)cc23)CCN1
InChIInChI=1S/C23H27N5O3S/c1-16-15-27(10-9-24-16)18-5-3-6-20-17(18)13-21(31-20)19-14-25-22-7-8-23(26-28(19)22)30-11-4-12-32(2)29/h3,5-8,13-14,16,24H,4,9-12,15H2,1-2H3/t16-,32?/m0/s1
InChIKeyHJKIFMDUVQTZFF-KXJSNILUSA-N
MW453.57 g/mol
LogP3.09
Rot. Bonds7

About 3-[4-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-2-yl]-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine

3-[4-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-2-yl]-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine (PubChem CID 90368885) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 3-[4-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-2-yl]-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-[4-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-2-yl]-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine
PubChem CID90368885
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name3-[4-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-2-yl]-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine
SMILESC[C@H]1CN(c2cccc3oc(-c4cnc5ccc(OCCCS(C)=O)nn45)cc23)CCN1
InChIInChI=1S/C23H27N5O3S/c1-16-15-27(10-9-24-16)18-5-3-6-20-17(18)13-21(31-20)19-14-25-22-7-8-23(26-28(19)22)30-11-4-12-32(2)29/h3,5-8,13-14,16,24H,4,9-12,15H2,1-2H3/t16-,32?/m0/s1
InChIKeyHJKIFMDUVQTZFF-KXJSNILUSA-N
XLogP3.09
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(3S)-3-methylpiperazin-1-yl]-2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]furo[3,2-c]pyridine
CID 78324492
4-(2-methylmorpholin-4-yl)-2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]furo[3,2-c]pyridine
CID 123369102
N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide
CID 90336352
2H-azirin-3-ylimino-iodo-[3-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl]-oxo-λ6-sulfane
CID 144686364
(2R)-1-[3-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropan-2-amine
CID 78323250
(2R)-2-[[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxymethyl]morpholine
CID 71744404
3-[3-[4-[(3S)-3-methylmorpholin-4-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxycyclobutan-1-amine
CID 90358363
3-(1-benzofuran-2-yl)-6-[[(2S)-pyrrolidin-2-yl]methoxy]imidazo[1,2-b]pyridazine
CID 71744510
6-[3-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl]piperidin-2-one
CID 144686366
3-[3-[4-[2-(methoxymethyl)pyrrolidin-1-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxycyclobutan-1-amine
CID 123964951
1-[(2S)-2-[2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-1-yl]propan-1-one
CID 90368898
(5R)-5-[[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxymethyl]pyrrolidin-2-one
CID 78322620

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-2-yl]-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine?
The IUPAC name of 3-[4-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-2-yl]-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine (CID 90368885) is 3-[4-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-2-yl]-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-[4-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-2-yl]-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine?
The canonical SMILES for 3-[4-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-2-yl]-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine is C[C@H]1CN(c2cccc3oc(-c4cnc5ccc(OCCCS(C)=O)nn45)cc23)CCN1.
What is the InChIKey of 3-[4-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-2-yl]-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine?
The InChIKey is HJKIFMDUVQTZFF-KXJSNILUSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-16-15-27(10-9-24-16)18-5-3-6-20-17(18)13-21(31-20)19-14-25-22-7-8-23(26-28(19)22)30-11-4-12-32(2)29/h3,5-8,13-14,16,24H,4,9-12,15H2,1-2H3/t16-,32?/m0/s1.
What are the key properties of 3-[4-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-2-yl]-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine?
3-[4-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-2-yl]-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine has a molecular weight of 453.57 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-2-yl]-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 90368885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).