5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile

C73H70F3N13O10S — CID 159816256

IUPAC5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc(Nc3cccc(C(O)C(F)(F)F)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C26H27N5O3.C24H21F3N4O3.C23H22N4O4S/c27-18-20-17-19(1-6-24(20)34-23-8-13-32-14-9-23)26-28-10-7-25(30-26)29-21-2-4-22(5-3-21)31-11-15-33-16-12-31;25-24(26,27)22(32)15-2-1-3-18(13-15)30-21-6-9-29-23(31-21)16-4-5-20(17(12-16)14-28)34-19-7-10-33-11-8-19;1-32(28,29)20-5-3-18(4-6-20)26-22-8-11-25-23(27-22)16-2-7-21(17(14-16)15-24)31-19-9-12-30-13-10-19/h1-7,10,17,23H,8-9,11-16H2,(H,28,29,30);1-6,9,12-13,19,22,32H,7-8,10-11H2,(H,29,30,31);2-8,11,14,19H,9-10,12-13H2,1H3,(H,25,26,27)
InChIKeyNLQRONRWMATIQX-UHFFFAOYSA-N
MW1378.50 g/mol
LogP12.79
Rot. Bonds18

About 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile

5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 159816256) has the molecular formula C73H70F3N13O10S and a molecular weight of 1378.50 g/mol. Its IUPAC name is 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile
PubChem CID159816256
Molecular FormulaC73H70F3N13O10S
Molecular Weight1378.50 g/mol
Exact Mass1377.50
IUPAC Name5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc(Nc3cccc(C(O)C(F)(F)F)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C26H27N5O3.C24H21F3N4O3.C23H22N4O4S/c27-18-20-17-19(1-6-24(20)34-23-8-13-32-14-9-23)26-28-10-7-25(30-26)29-21-2-4-22(5-3-21)31-11-15-33-16-12-31;25-24(26,27)22(32)15-2-1-3-18(13-15)30-21-6-9-29-23(31-21)16-4-5-20(17(12-16)14-28)34-19-7-10-33-11-8-19;1-32(28,29)20-5-3-18(4-6-20)26-22-8-11-25-23(27-22)16-2-7-21(17(14-16)15-24)31-19-9-12-30-13-10-19/h1-7,10,17,23H,8-9,11-16H2,(H,28,29,30);1-6,9,12-13,19,22,32H,7-8,10-11H2,(H,29,30,31);2-8,11,14,19H,9-10,12-13H2,1H3,(H,25,26,27)
InChIKeyNLQRONRWMATIQX-UHFFFAOYSA-N
XLogP12.79
TPSA307.02 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001378.50
LogP ≤ 512.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile (CID 159816256) is 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile is CS(=O)(=O)c1ccc(Nc2ccnc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1.N#Cc1cc(-c2nccc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc(Nc3cccc(C(O)C(F)(F)F)c3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is NLQRONRWMATIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3.C24H21F3N4O3.C23H22N4O4S/c27-18-20-17-19(1-6-24(20)34-23-8-13-32-14-9-23)26-28-10-7-25(30-26)29-21-2-4-22(5-3-21)31-11-15-33-16-12-31;25-24(26,27)22(32)15-2-1-3-18(13-15)30-21-6-9-29-23(31-21)16-4-5-20(17(12-16)14-28)34-19-7-10-33-11-8-19;1-32(28,29)20-5-3-18(4-6-20)26-22-8-11-25-23(27-22)16-2-7-21(17(14-16)15-24)31-19-9-12-30-13-10-19/h1-7,10,17,23H,8-9,11-16H2,(H,28,29,30);1-6,9,12-13,19,22,32H,7-8,10-11H2,(H,29,30,31);2-8,11,14,19H,9-10,12-13H2,1H3,(H,25,26,27).
What are the key properties of 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile?
5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 1378.50 g/mol, XLogP of 12.79, 18 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylsulfonylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;5-[4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[4-[3-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 159816256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).