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

C22H25N7O2 — CID 85471765

IUPAC3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile
SMILESCNCC(O)COc1cccc(-c2nc(-c3cncnc3)cc(N(C)CCC#N)n2)c1
InChIInChI=1S/C22H25N7O2/c1-24-13-18(30)14-31-19-6-3-5-16(9-19)22-27-20(17-11-25-15-26-12-17)10-21(28-22)29(2)8-4-7-23/h3,5-6,9-12,15,18,24,30H,4,8,13-14H2,1-2H3
InChIKeyCLRPBIYNDTXRNH-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.91
Rot. Bonds10

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

3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile (PubChem CID 85471765) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile
PubChem CID85471765
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile
SMILESCNCC(O)COc1cccc(-c2nc(-c3cncnc3)cc(N(C)CCC#N)n2)c1
InChIInChI=1S/C22H25N7O2/c1-24-13-18(30)14-31-19-6-3-5-16(9-19)22-27-20(17-11-25-15-26-12-17)10-21(28-22)29(2)8-4-7-23/h3,5-6,9-12,15,18,24,30H,4,8,13-14H2,1-2H3
InChIKeyCLRPBIYNDTXRNH-UHFFFAOYSA-N
XLogP1.91
TPSA120.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile (CID 85471765) is 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile is CNCC(O)COc1cccc(-c2nc(-c3cncnc3)cc(N(C)CCC#N)n2)c1.
What is the InChIKey of 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile?
The InChIKey is CLRPBIYNDTXRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-24-13-18(30)14-31-19-6-3-5-16(9-19)22-27-20(17-11-25-15-26-12-17)10-21(28-22)29(2)8-4-7-23/h3,5-6,9-12,15,18,24,30H,4,8,13-14H2,1-2H3.
What are the key properties of 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile?
3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile has a molecular weight of 419.49 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]-methylamino]propanenitrile is sourced from PubChem (CID 85471765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).