2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile

C25H27N5O3 — CID 67115632

IUPAC2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
SMILESCC(C)(O)COc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1C#N
InChIInChI=1S/C25H27N5O3/c1-25(2,31)17-33-23-8-3-18(15-19(23)16-26)22-9-10-27-24(29-22)28-20-4-6-21(7-5-20)30-11-13-32-14-12-30/h3-10,15,31H,11-14,17H2,1-2H3,(H,27,28,29)
InChIKeyWESICWARAPSFFU-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.75
Rot. Bonds7

About 2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile

2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile (PubChem CID 67115632) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
PubChem CID67115632
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
SMILESCC(C)(O)COc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1C#N
InChIInChI=1S/C25H27N5O3/c1-25(2,31)17-33-23-8-3-18(15-19(23)16-26)22-9-10-27-24(29-22)28-20-4-6-21(7-5-20)30-11-13-32-14-12-30/h3-10,15,31H,11-14,17H2,1-2H3,(H,27,28,29)
InChIKeyWESICWARAPSFFU-UHFFFAOYSA-N
XLogP3.75
TPSA103.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(2-piperidin-4-ylethoxy)benzonitrile
CID 67115700
2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 25061946
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67114489
2-[1-(3-hydroxypropanoyl)azetidin-3-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 51357283
N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 118555520
2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile
CID 67114773
N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide
CID 88898270
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146
5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile
CID 138561764
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
2-[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethylideneamino]acetonitrile
CID 123631731
5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571150

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile (CID 67115632) is 2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile is CC(C)(O)COc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1C#N.
What is the InChIKey of 2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile?
The InChIKey is WESICWARAPSFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-25(2,31)17-33-23-8-3-18(15-19(23)16-26)22-9-10-27-24(29-22)28-20-4-6-21(7-5-20)30-11-13-32-14-12-30/h3-10,15,31H,11-14,17H2,1-2H3,(H,27,28,29).
What are the key properties of 2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile?
2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile has a molecular weight of 445.52 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 67115632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).