6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)quinoline

C21H22N6 — CID 11581252

IUPAC6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)quinoline
SMILESC[C@@H]1CCCN1CCc1ccc2nc(-c3ccn4ncnc4n3)ccc2c1
InChIInChI=1S/C21H22N6/c1-15-3-2-10-26(15)11-8-16-4-6-18-17(13-16)5-7-19(24-18)20-9-12-27-21(25-20)22-14-23-27/h4-7,9,12-15H,2-3,8,10-11H2,1H3/t15-/m1/s1
InChIKeyAGDVFPLNDDIXBY-OAHLLOKOSA-N
MW358.45 g/mol
LogP3.37
Rot. Bonds4

About 6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)quinoline

6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)quinoline (PubChem CID 11581252) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)quinoline.

Molecular Properties

Compound Name6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)quinoline
PubChem CID11581252
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)quinoline
SMILESC[C@@H]1CCCN1CCc1ccc2nc(-c3ccn4ncnc4n3)ccc2c1
InChIInChI=1S/C21H22N6/c1-15-3-2-10-26(15)11-8-16-4-6-18-17(13-16)5-7-19(24-18)20-9-12-27-21(25-20)22-14-23-27/h4-7,9,12-15H,2-3,8,10-11H2,1H3/t15-/m1/s1
InChIKeyAGDVFPLNDDIXBY-OAHLLOKOSA-N
XLogP3.37
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)quinoline?
The IUPAC name of 6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)quinoline (CID 11581252) is 6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)quinoline.
What is the SMILES notation for 6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)quinoline?
The canonical SMILES for 6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)quinoline is C[C@@H]1CCCN1CCc1ccc2nc(-c3ccn4ncnc4n3)ccc2c1.
What is the InChIKey of 6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)quinoline?
The InChIKey is AGDVFPLNDDIXBY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N6/c1-15-3-2-10-26(15)11-8-16-4-6-18-17(13-16)5-7-19(24-18)20-9-12-27-21(25-20)22-14-23-27/h4-7,9,12-15H,2-3,8,10-11H2,1H3/t15-/m1/s1.
What are the key properties of 6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)quinoline?
6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)quinoline has a molecular weight of 358.45 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)quinoline is sourced from PubChem (CID 11581252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).