3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile

C27H28N6O2 — CID 85472301

IUPAC3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile
SMILESCNCC(O)COc1cccc(-c2nc(-c3cccc4ncccc34)cc(N(C)CCC#N)n2)c1
InChIInChI=1S/C27H28N6O2/c1-29-17-20(34)18-35-21-8-3-7-19(15-21)27-31-25(16-26(32-27)33(2)14-6-12-28)23-9-4-11-24-22(23)10-5-13-30-24/h3-5,7-11,13,15-16,20,29,34H,6,14,17-18H2,1-2H3
InChIKeyOWOKTMGGBCCFKB-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.67
Rot. Bonds10

About 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile

3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile (PubChem CID 85472301) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile
PubChem CID85472301
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile
SMILESCNCC(O)COc1cccc(-c2nc(-c3cccc4ncccc34)cc(N(C)CCC#N)n2)c1
InChIInChI=1S/C27H28N6O2/c1-29-17-20(34)18-35-21-8-3-7-19(15-21)27-31-25(16-26(32-27)33(2)14-6-12-28)23-9-4-11-24-22(23)10-5-13-30-24/h3-5,7-11,13,15-16,20,29,34H,6,14,17-18H2,1-2H3
InChIKeyOWOKTMGGBCCFKB-UHFFFAOYSA-N
XLogP3.67
TPSA107.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile (CID 85472301) is 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile is CNCC(O)COc1cccc(-c2nc(-c3cccc4ncccc34)cc(N(C)CCC#N)n2)c1.
What is the InChIKey of 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile?
The InChIKey is OWOKTMGGBCCFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-29-17-20(34)18-35-21-8-3-7-19(15-21)27-31-25(16-26(32-27)33(2)14-6-12-28)23-9-4-11-24-22(23)10-5-13-30-24/h3-5,7-11,13,15-16,20,29,34H,6,14,17-18H2,1-2H3.
What are the key properties of 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile?
3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile has a molecular weight of 468.56 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-quinolin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile is sourced from PubChem (CID 85472301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).