5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]methylamino]methyl]-4,6-dimethylpyridin-2-amine

C21H21ClN6O — CID 138658944

IUPAC5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]methylamino]methyl]-4,6-dimethylpyridin-2-amine
SMILESCc1cc(N)nc(C)c1CNCc1noc(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C21H21ClN6O/c1-12-5-19(23)26-13(2)17(12)10-24-11-20-27-21(29-28-20)7-14-3-4-18-15(6-14)8-16(22)9-25-18/h3-6,8-9,24H,7,10-11H2,1-2H3,(H2,23,26)
InChIKeyQBMAWYXKVCMHLJ-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.75
Rot. Bonds6

About 5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]methylamino]methyl]-4,6-dimethylpyridin-2-amine

5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]methylamino]methyl]-4,6-dimethylpyridin-2-amine (PubChem CID 138658944) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is 5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]methylamino]methyl]-4,6-dimethylpyridin-2-amine.

Molecular Properties

Compound Name5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]methylamino]methyl]-4,6-dimethylpyridin-2-amine
PubChem CID138658944
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC Name5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]methylamino]methyl]-4,6-dimethylpyridin-2-amine
SMILESCc1cc(N)nc(C)c1CNCc1noc(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C21H21ClN6O/c1-12-5-19(23)26-13(2)17(12)10-24-11-20-27-21(29-28-20)7-14-3-4-18-15(6-14)8-16(22)9-25-18/h3-6,8-9,24H,7,10-11H2,1-2H3,(H2,23,26)
InChIKeyQBMAWYXKVCMHLJ-UHFFFAOYSA-N
XLogP3.75
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]methylamino]methyl]-4,6-dimethylpyridin-2-amine?
The IUPAC name of 5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]methylamino]methyl]-4,6-dimethylpyridin-2-amine (CID 138658944) is 5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]methylamino]methyl]-4,6-dimethylpyridin-2-amine.
What is the SMILES notation for 5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]methylamino]methyl]-4,6-dimethylpyridin-2-amine?
The canonical SMILES for 5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]methylamino]methyl]-4,6-dimethylpyridin-2-amine is Cc1cc(N)nc(C)c1CNCc1noc(Cc2ccc3ncc(Cl)cc3c2)n1.
What is the InChIKey of 5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]methylamino]methyl]-4,6-dimethylpyridin-2-amine?
The InChIKey is QBMAWYXKVCMHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O/c1-12-5-19(23)26-13(2)17(12)10-24-11-20-27-21(29-28-20)7-14-3-4-18-15(6-14)8-16(22)9-25-18/h3-6,8-9,24H,7,10-11H2,1-2H3,(H2,23,26).
What are the key properties of 5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]methylamino]methyl]-4,6-dimethylpyridin-2-amine?
5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]methylamino]methyl]-4,6-dimethylpyridin-2-amine has a molecular weight of 408.89 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]methylamino]methyl]-4,6-dimethylpyridin-2-amine is sourced from PubChem (CID 138658944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).