1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-phenylsulfanylpyrrolidin-3-amine

C26H29N5O2S — CID 135217481

IUPAC1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-phenylsulfanylpyrrolidin-3-amine
SMILESCOc1ccc(-c2c(C)nc3c(N4CCC(NSc5ccccc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C26H29N5O2S/c1-17-14-22(30-13-12-20(16-30)29-34-21-8-6-5-7-9-21)26-27-18(2)25(31(26)28-17)19-10-11-23(32-3)24(15-19)33-4/h5-11,14-15,20,29H,12-13,16H2,1-4H3
InChIKeyMXLCVIIHWPULHC-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.91
Rot. Bonds7

About 1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-phenylsulfanylpyrrolidin-3-amine

1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-phenylsulfanylpyrrolidin-3-amine (PubChem CID 135217481) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-phenylsulfanylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-phenylsulfanylpyrrolidin-3-amine
PubChem CID135217481
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-phenylsulfanylpyrrolidin-3-amine
SMILESCOc1ccc(-c2c(C)nc3c(N4CCC(NSc5ccccc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C26H29N5O2S/c1-17-14-22(30-13-12-20(16-30)29-34-21-8-6-5-7-9-21)26-27-18(2)25(31(26)28-17)19-10-11-23(32-3)24(15-19)33-4/h5-11,14-15,20,29H,12-13,16H2,1-4H3
InChIKeyMXLCVIIHWPULHC-UHFFFAOYSA-N
XLogP4.91
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-phenylsulfanylpyrrolidin-3-amine?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-phenylsulfanylpyrrolidin-3-amine (CID 135217481) is 1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-phenylsulfanylpyrrolidin-3-amine.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-phenylsulfanylpyrrolidin-3-amine?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-phenylsulfanylpyrrolidin-3-amine is COc1ccc(-c2c(C)nc3c(N4CCC(NSc5ccccc5)C4)cc(C)nn23)cc1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-phenylsulfanylpyrrolidin-3-amine?
The InChIKey is MXLCVIIHWPULHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-17-14-22(30-13-12-20(16-30)29-34-21-8-6-5-7-9-21)26-27-18(2)25(31(26)28-17)19-10-11-23(32-3)24(15-19)33-4/h5-11,14-15,20,29H,12-13,16H2,1-4H3.
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-phenylsulfanylpyrrolidin-3-amine?
1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-phenylsulfanylpyrrolidin-3-amine has a molecular weight of 475.62 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-phenylsulfanylpyrrolidin-3-amine is sourced from PubChem (CID 135217481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).