2-[3-[3-(3-methylsulfonylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline

C21H23N5O2S — CID 58547210

IUPAC2-[3-[3-(3-methylsulfonylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline
SMILESCS(=O)(=O)C1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1
InChIInChI=1S/C21H23N5O2S/c1-29(27,28)17-8-11-25(14-17)21-20(22-9-10-23-21)16-12-26(13-16)19-7-6-15-4-2-3-5-18(15)24-19/h2-7,9-10,16-17H,8,11-14H2,1H3
InChIKeyBCEAPOAHXRFXEF-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.25
Rot. Bonds4

About 2-[3-[3-(3-methylsulfonylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline

2-[3-[3-(3-methylsulfonylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline (PubChem CID 58547210) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[3-[3-(3-methylsulfonylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline.

Molecular Properties

Compound Name2-[3-[3-(3-methylsulfonylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline
PubChem CID58547210
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-[3-[3-(3-methylsulfonylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline
SMILESCS(=O)(=O)C1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1
InChIInChI=1S/C21H23N5O2S/c1-29(27,28)17-8-11-25(14-17)21-20(22-9-10-23-21)16-12-26(13-16)19-7-6-15-4-2-3-5-18(15)24-19/h2-7,9-10,16-17H,8,11-14H2,1H3
InChIKeyBCEAPOAHXRFXEF-UHFFFAOYSA-N
XLogP2.25
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 10574451
CID 10574451
CID 10693269
CID 10693269
CID 46865530
CID 46865530
CID 90469319
CID 90469319
CID 54675429
CID 54675429
CID 54675584
CID 54675584
CID 58546757
CID 58546757
CID 58546771
CID 58546771
CID 58546783
CID 58546783
CID 58546882
CID 58546882
CID 58546956
CID 58546956
CID 58547006
CID 58547006

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-methylsulfonylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline?
The IUPAC name of 2-[3-[3-(3-methylsulfonylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline (CID 58547210) is 2-[3-[3-(3-methylsulfonylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline.
What is the SMILES notation for 2-[3-[3-(3-methylsulfonylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline?
The canonical SMILES for 2-[3-[3-(3-methylsulfonylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline is CS(=O)(=O)C1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1.
What is the InChIKey of 2-[3-[3-(3-methylsulfonylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline?
The InChIKey is BCEAPOAHXRFXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-29(27,28)17-8-11-25(14-17)21-20(22-9-10-23-21)16-12-26(13-16)19-7-6-15-4-2-3-5-18(15)24-19/h2-7,9-10,16-17H,8,11-14H2,1H3.
What are the key properties of 2-[3-[3-(3-methylsulfonylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline?
2-[3-[3-(3-methylsulfonylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline has a molecular weight of 409.52 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-methylsulfonylpyrrolidin-1-yl)pyrazin-2-yl]azetidin-1-yl]quinoline is sourced from PubChem (CID 58547210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).