2-[[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]amino]benzonitrile

C22H24N6O2 — CID 6538989

IUPAC2-[[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]amino]benzonitrile
SMILESCN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1
InChIInChI=1S/C22H24N6O2/c1-28(2)14-18(29)15-30-19-9-7-17(8-10-19)25-22-24-12-11-21(27-22)26-20-6-4-3-5-16(20)13-23/h3-12,18,29H,14-15H2,1-2H3,(H2,24,25,26,27)
InChIKeyJZXIDVJITODWRO-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.14
Rot. Bonds9

About 2-[[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]amino]benzonitrile

2-[[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 6538989) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]amino]benzonitrile
PubChem CID6538989
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name2-[[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]amino]benzonitrile
SMILESCN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1
InChIInChI=1S/C22H24N6O2/c1-28(2)14-18(29)15-30-19-9-7-17(8-10-19)25-22-24-12-11-21(27-22)26-20-6-4-3-5-16(20)13-23/h3-12,18,29H,14-15H2,1-2H3,(H2,24,25,26,27)
InChIKeyJZXIDVJITODWRO-UHFFFAOYSA-N
XLogP3.14
TPSA106.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]amino]benzonitrile (CID 6538989) is 2-[[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]amino]benzonitrile is CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1.
What is the InChIKey of 2-[[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is JZXIDVJITODWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-28(2)14-18(29)15-30-19-9-7-17(8-10-19)25-22-24-12-11-21(27-22)26-20-6-4-3-5-16(20)13-23/h3-12,18,29H,14-15H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 2-[[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]amino]benzonitrile?
2-[[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 404.47 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 6538989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).