3-amino-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-6-carbonitrile

C17H20N4O — CID 142423727

IUPAC3-amino-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-6-carbonitrile
SMILESCC1(C)CC(Nc2c(N)cnc3ccc(C#N)cc23)CCO1
InChIInChI=1S/C17H20N4O/c1-17(2)8-12(5-6-22-17)21-16-13-7-11(9-18)3-4-15(13)20-10-14(16)19/h3-4,7,10,12H,5-6,8,19H2,1-2H3,(H,20,21)
InChIKeyFJPWMTSCFFBIPY-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.06
Rot. Bonds2

About 3-amino-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-6-carbonitrile

3-amino-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-6-carbonitrile (PubChem CID 142423727) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-amino-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-6-carbonitrile.

Molecular Properties

Compound Name3-amino-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-6-carbonitrile
PubChem CID142423727
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name3-amino-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-6-carbonitrile
SMILESCC1(C)CC(Nc2c(N)cnc3ccc(C#N)cc23)CCO1
InChIInChI=1S/C17H20N4O/c1-17(2)8-12(5-6-22-17)21-16-13-7-11(9-18)3-4-15(13)20-10-14(16)19/h3-4,7,10,12H,5-6,8,19H2,1-2H3,(H,20,21)
InChIKeyFJPWMTSCFFBIPY-UHFFFAOYSA-N
XLogP3.06
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-6-carbonitrile?
The IUPAC name of 3-amino-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-6-carbonitrile (CID 142423727) is 3-amino-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-6-carbonitrile.
What is the SMILES notation for 3-amino-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-6-carbonitrile?
The canonical SMILES for 3-amino-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-6-carbonitrile is CC1(C)CC(Nc2c(N)cnc3ccc(C#N)cc23)CCO1.
What is the InChIKey of 3-amino-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-6-carbonitrile?
The InChIKey is FJPWMTSCFFBIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-17(2)8-12(5-6-22-17)21-16-13-7-11(9-18)3-4-15(13)20-10-14(16)19/h3-4,7,10,12H,5-6,8,19H2,1-2H3,(H,20,21).
What are the key properties of 3-amino-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-6-carbonitrile?
3-amino-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-6-carbonitrile has a molecular weight of 296.37 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2,2-dimethyloxan-4-yl)amino]quinoline-6-carbonitrile is sourced from PubChem (CID 142423727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).