4-[(3S)-3-methylpiperazin-1-yl]-2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]furo[3,2-c]pyridine

C22H26N6O4S — CID 78324492

IUPAC4-[(3S)-3-methylpiperazin-1-yl]-2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]furo[3,2-c]pyridine
SMILESC[C@H]1CN(c2nccc3oc(-c4cnc5ccc(OCCCS(C)(=O)=O)nn45)cc23)CCN1
InChIInChI=1S/C22H26N6O4S/c1-15-14-27(9-8-23-15)22-16-12-19(32-18(16)6-7-24-22)17-13-25-20-4-5-21(26-28(17)20)31-10-3-11-33(2,29)30/h4-7,12-13,15,23H,3,8-11,14H2,1-2H3/t15-/m0/s1
InChIKeyGTWFPSFQVIOTIF-HNNXBMFYSA-N
MW470.56 g/mol
LogP2.15
Rot. Bonds7

About 4-[(3S)-3-methylpiperazin-1-yl]-2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]furo[3,2-c]pyridine

4-[(3S)-3-methylpiperazin-1-yl]-2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]furo[3,2-c]pyridine (PubChem CID 78324492) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 g/mol. Its IUPAC name is 4-[(3S)-3-methylpiperazin-1-yl]-2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]furo[3,2-c]pyridine.

Molecular Properties

Compound Name4-[(3S)-3-methylpiperazin-1-yl]-2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]furo[3,2-c]pyridine
PubChem CID78324492
Molecular FormulaC22H26N6O4S
Molecular Weight470.56 g/mol
Exact Mass470.17
IUPAC Name4-[(3S)-3-methylpiperazin-1-yl]-2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]furo[3,2-c]pyridine
SMILESC[C@H]1CN(c2nccc3oc(-c4cnc5ccc(OCCCS(C)(=O)=O)nn45)cc23)CCN1
InChIInChI=1S/C22H26N6O4S/c1-15-14-27(9-8-23-15)22-16-12-19(32-18(16)6-7-24-22)17-13-25-20-4-5-21(26-28(17)20)31-10-3-11-33(2,29)30/h4-7,12-13,15,23H,3,8-11,14H2,1-2H3/t15-/m0/s1
InChIKeyGTWFPSFQVIOTIF-HNNXBMFYSA-N
XLogP2.15
TPSA114.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylmorpholin-4-yl)-2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]furo[3,2-c]pyridine
CID 123369102
3-[4-[(3S)-3-methylpiperazin-1-yl]-1-benzofuran-2-yl]-6-(3-methylsulfinylpropoxy)imidazo[1,2-b]pyridazine
CID 90368885
CID 123450528
CID 123450528
(5R)-5-[[3-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]furo[3,2-c]pyridin-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]pyrrolidin-2-one
CID 90358198
3-[3-[4-[(2R)-2-methylmorpholin-4-yl]furo[3,2-c]pyridin-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxycyclobutan-1-amine
CID 78320110
2-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)-4-(4-phenylpiperazin-1-yl)furo[3,2-c]pyridine
CID 90358449
5-[[3-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-1-yl]furo[3,2-c]pyridin-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]pyrrolidin-2-one
CID 123513480
2-(6-methoxyimidazo[1,2-b]pyridazin-3-yl)-4-[(3R)-3-methylmorpholin-4-yl]furo[3,2-c]pyridine
CID 90358369
5-[2-[3-(4-methoxyfuro[3,2-c]pyridin-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxyethyl]pyrrolidin-2-one
CID 90357590
4-methoxy-1-[3-(4-morpholin-4-ylfuro[3,2-c]pyridin-2-yl)imidazo[1,2-b]pyridazin-6-yl]butan-1-one
CID 152911460
[3-[3-[4-[ethyl(2-methoxyethyl)amino]furo[3,2-c]pyridin-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 90368890
N-[3-[3-(4-methoxy-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxypropyl-methyl-oxo-λ6-sulfanylidene]acetamide
CID 90336352

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-methylpiperazin-1-yl]-2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]furo[3,2-c]pyridine?
The IUPAC name of 4-[(3S)-3-methylpiperazin-1-yl]-2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]furo[3,2-c]pyridine (CID 78324492) is 4-[(3S)-3-methylpiperazin-1-yl]-2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]furo[3,2-c]pyridine.
What is the SMILES notation for 4-[(3S)-3-methylpiperazin-1-yl]-2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]furo[3,2-c]pyridine?
The canonical SMILES for 4-[(3S)-3-methylpiperazin-1-yl]-2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]furo[3,2-c]pyridine is C[C@H]1CN(c2nccc3oc(-c4cnc5ccc(OCCCS(C)(=O)=O)nn45)cc23)CCN1.
What is the InChIKey of 4-[(3S)-3-methylpiperazin-1-yl]-2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]furo[3,2-c]pyridine?
The InChIKey is GTWFPSFQVIOTIF-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N6O4S/c1-15-14-27(9-8-23-15)22-16-12-19(32-18(16)6-7-24-22)17-13-25-20-4-5-21(26-28(17)20)31-10-3-11-33(2,29)30/h4-7,12-13,15,23H,3,8-11,14H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-[(3S)-3-methylpiperazin-1-yl]-2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]furo[3,2-c]pyridine?
4-[(3S)-3-methylpiperazin-1-yl]-2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]furo[3,2-c]pyridine has a molecular weight of 470.56 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-methylpiperazin-1-yl]-2-[6-(3-methylsulfonylpropoxy)imidazo[1,2-b]pyridazin-3-yl]furo[3,2-c]pyridine is sourced from PubChem (CID 78324492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).