4-[[4-(2-hydroxyethylamino)-6-(1-methyl-2-oxoquinolin-4-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile

C22H19N7O3 — CID 71598294

IUPAC4-[[4-(2-hydroxyethylamino)-6-(1-methyl-2-oxoquinolin-4-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCn1c(=O)cc(Oc2nc(NCCO)nc(Nc3ccc(C#N)cc3)n2)c2ccccc21
InChIInChI=1S/C22H19N7O3/c1-29-17-5-3-2-4-16(17)18(12-19(29)31)32-22-27-20(24-10-11-30)26-21(28-22)25-15-8-6-14(13-23)7-9-15/h2-9,12,30H,10-11H2,1H3,(H2,24,25,26,27,28)
InChIKeyWSCUEGLKIRBKOB-UHFFFAOYSA-N
MW429.44 g/mol
LogP2.54
Rot. Bonds7

About 4-[[4-(2-hydroxyethylamino)-6-(1-methyl-2-oxoquinolin-4-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile

4-[[4-(2-hydroxyethylamino)-6-(1-methyl-2-oxoquinolin-4-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 71598294) has the molecular formula C22H19N7O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is 4-[[4-(2-hydroxyethylamino)-6-(1-methyl-2-oxoquinolin-4-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-hydroxyethylamino)-6-(1-methyl-2-oxoquinolin-4-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID71598294
Molecular FormulaC22H19N7O3
Molecular Weight429.44 g/mol
Exact Mass429.15
IUPAC Name4-[[4-(2-hydroxyethylamino)-6-(1-methyl-2-oxoquinolin-4-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCn1c(=O)cc(Oc2nc(NCCO)nc(Nc3ccc(C#N)cc3)n2)c2ccccc21
InChIInChI=1S/C22H19N7O3/c1-29-17-5-3-2-4-16(17)18(12-19(29)31)32-22-27-20(24-10-11-30)26-21(28-22)25-15-8-6-14(13-23)7-9-15/h2-9,12,30H,10-11H2,1H3,(H2,24,25,26,27,28)
InChIKeyWSCUEGLKIRBKOB-UHFFFAOYSA-N
XLogP2.54
TPSA137.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-hydroxyethylamino)-6-(1-methyl-2-oxoquinolin-4-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(2-hydroxyethylamino)-6-(1-methyl-2-oxoquinolin-4-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile (CID 71598294) is 4-[[4-(2-hydroxyethylamino)-6-(1-methyl-2-oxoquinolin-4-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(2-hydroxyethylamino)-6-(1-methyl-2-oxoquinolin-4-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(2-hydroxyethylamino)-6-(1-methyl-2-oxoquinolin-4-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile is Cn1c(=O)cc(Oc2nc(NCCO)nc(Nc3ccc(C#N)cc3)n2)c2ccccc21.
What is the InChIKey of 4-[[4-(2-hydroxyethylamino)-6-(1-methyl-2-oxoquinolin-4-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is WSCUEGLKIRBKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O3/c1-29-17-5-3-2-4-16(17)18(12-19(29)31)32-22-27-20(24-10-11-30)26-21(28-22)25-15-8-6-14(13-23)7-9-15/h2-9,12,30H,10-11H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 4-[[4-(2-hydroxyethylamino)-6-(1-methyl-2-oxoquinolin-4-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-(2-hydroxyethylamino)-6-(1-methyl-2-oxoquinolin-4-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 429.44 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-hydroxyethylamino)-6-(1-methyl-2-oxoquinolin-4-yl)oxy-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 71598294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).