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

C27H31N5O2S — CID 135217483

IUPAC1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-(4-methylphenyl)sulfanylpyrrolidin-3-amine
SMILESCOc1ccc(-c2c(C)nc3c(N4CCC(NSc5ccc(C)cc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C27H31N5O2S/c1-17-6-9-22(10-7-17)35-30-21-12-13-31(16-21)23-14-18(2)29-32-26(19(3)28-27(23)32)20-8-11-24(33-4)25(15-20)34-5/h6-11,14-15,21,30H,12-13,16H2,1-5H3
InChIKeySSPQICABLXDMIO-UHFFFAOYSA-N
MW489.65 g/mol
LogP5.21
Rot. Bonds7

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

1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-(4-methylphenyl)sulfanylpyrrolidin-3-amine (PubChem CID 135217483) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-(4-methylphenyl)sulfanylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-(4-methylphenyl)sulfanylpyrrolidin-3-amine
PubChem CID135217483
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-(4-methylphenyl)sulfanylpyrrolidin-3-amine
SMILESCOc1ccc(-c2c(C)nc3c(N4CCC(NSc5ccc(C)cc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C27H31N5O2S/c1-17-6-9-22(10-7-17)35-30-21-12-13-31(16-21)23-14-18(2)29-32-26(19(3)28-27(23)32)20-8-11-24(33-4)25(15-20)34-5/h6-11,14-15,21,30H,12-13,16H2,1-5H3
InChIKeySSPQICABLXDMIO-UHFFFAOYSA-N
XLogP5.21
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 55.21
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-(4-methylphenyl)sulfanylpyrrolidin-3-amine?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-(4-methylphenyl)sulfanylpyrrolidin-3-amine (CID 135217483) is 1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-(4-methylphenyl)sulfanylpyrrolidin-3-amine.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-(4-methylphenyl)sulfanylpyrrolidin-3-amine?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-(4-methylphenyl)sulfanylpyrrolidin-3-amine is COc1ccc(-c2c(C)nc3c(N4CCC(NSc5ccc(C)cc5)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-(4-methylphenyl)sulfanylpyrrolidin-3-amine?
The InChIKey is SSPQICABLXDMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-17-6-9-22(10-7-17)35-30-21-12-13-31(16-21)23-14-18(2)29-32-26(19(3)28-27(23)32)20-8-11-24(33-4)25(15-20)34-5/h6-11,14-15,21,30H,12-13,16H2,1-5H3.
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-(4-methylphenyl)sulfanylpyrrolidin-3-amine?
1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]-N-(4-methylphenyl)sulfanylpyrrolidin-3-amine has a molecular weight of 489.65 g/mol, XLogP of 5.21, 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-(4-methylphenyl)sulfanylpyrrolidin-3-amine is sourced from PubChem (CID 135217483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).