4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine;3,5-dimethyl-4-[[7-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile;4-[[7-[(4-methylphenyl)methyl]-6-(2-methyl-4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile

C159H122Cl4N34O5 — CID 161110757

IUPAC4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine;3,5-dimethyl-4-[[7-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile;4-[[7-[(4-methylphenyl)methyl]-6-(2-methyl-4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile
SMILESCc1ccc(Cn2cnc3nc(Nc4c(C)cc(C#N)cc4C)nc(Oc4ccc(-c5ccncc5)cc4)c32)cc1.Cc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(-c5ccncc5)cc4Cl)c32)cc1.Cc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4ccc(-c5ccncc5)cc4C)c32)cc1.Cc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4ccc(-c5ccncc5)cc4Cl)c32)cc1.Cc1ccc(Cn2cnc3nc(Nc4ccc(C)cc4)nc(Oc4c(Cl)cc(-c5ccncc5)cc4Cl)c32)cc1
InChIInChI=1S/C33H27N7O.C32H24ClN7O.C32H25N7O.C31H24Cl2N6O.C31H22ClN7O/c1-21-4-6-24(7-5-21)19-40-20-36-31-30(40)32(41-28-10-8-26(9-11-28)27-12-14-35-15-13-27)39-33(38-31)37-29-22(2)16-25(18-34)17-23(29)3;1-20-3-5-23(6-4-20)18-40-19-36-30-28(40)31(39-32(38-30)37-26-9-7-22(17-34)8-10-26)41-29-21(2)15-25(16-27(29)33)24-11-13-35-14-12-24;1-21-3-5-24(6-4-21)19-39-20-35-30-29(39)31(38-32(37-30)36-27-10-7-23(18-33)8-11-27)40-28-12-9-26(17-22(28)2)25-13-15-34-16-14-25;1-19-3-7-21(8-4-19)17-39-18-35-29-27(39)30(38-31(37-29)36-24-9-5-20(2)6-10-24)40-28-25(32)15-23(16-26(28)33)22-11-13-34-14-12-22;1-20-2-4-22(5-3-20)18-39-19-35-29-28(39)30(38-31(37-29)36-25-9-6-21(17-33)7-10-25)40-27-11-8-24(16-26(27)32)23-12-14-34-15-13-23/h4-17,20H,19H2,1-3H3,(H,37,38,39);3-16,19H,18H2,1-2H3,(H,37,38,39);3-17,20H,19H2,1-2H3,(H,36,37,38);3-16,18H,17H2,1-2H3,(H,36,37,38);2-16,19H,18H2,1H3,(H,36,37,38)
InChIKeyUJQSMQQYTHAPST-UHFFFAOYSA-N
MW2730.77 g/mol
LogP37.55
Rot. Bonds35

About 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine;3,5-dimethyl-4-[[7-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile;4-[[7-[(4-methylphenyl)methyl]-6-(2-methyl-4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile

4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine;3,5-dimethyl-4-[[7-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile;4-[[7-[(4-methylphenyl)methyl]-6-(2-methyl-4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile (PubChem CID 161110757) has the molecular formula C159H122Cl4N34O5 and a molecular weight of 2730.77 g/mol. Its IUPAC name is 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine;3,5-dimethyl-4-[[7-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile;4-[[7-[(4-methylphenyl)methyl]-6-(2-methyl-4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine;3,5-dimethyl-4-[[7-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile;4-[[7-[(4-methylphenyl)methyl]-6-(2-methyl-4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile
PubChem CID161110757
Molecular FormulaC159H122Cl4N34O5
Molecular Weight2730.77 g/mol
Exact Mass2726.91
IUPAC Name4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine;3,5-dimethyl-4-[[7-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile;4-[[7-[(4-methylphenyl)methyl]-6-(2-methyl-4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile
SMILESCc1ccc(Cn2cnc3nc(Nc4c(C)cc(C#N)cc4C)nc(Oc4ccc(-c5ccncc5)cc4)c32)cc1.Cc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(-c5ccncc5)cc4Cl)c32)cc1.Cc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4ccc(-c5ccncc5)cc4C)c32)cc1.Cc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4ccc(-c5ccncc5)cc4Cl)c32)cc1.Cc1ccc(Cn2cnc3nc(Nc4ccc(C)cc4)nc(Oc4c(Cl)cc(-c5ccncc5)cc4Cl)c32)cc1
InChIInChI=1S/C33H27N7O.C32H24ClN7O.C32H25N7O.C31H24Cl2N6O.C31H22ClN7O/c1-21-4-6-24(7-5-21)19-40-20-36-31-30(40)32(41-28-10-8-26(9-11-28)27-12-14-35-15-13-27)39-33(38-31)37-29-22(2)16-25(18-34)17-23(29)3;1-20-3-5-23(6-4-20)18-40-19-36-30-28(40)31(39-32(38-30)37-26-9-7-22(17-34)8-10-26)41-29-21(2)15-25(16-27(29)33)24-11-13-35-14-12-24;1-21-3-5-24(6-4-21)19-39-20-35-30-29(39)31(38-32(37-30)36-27-10-7-23(18-33)8-11-27)40-28-12-9-26(17-22(28)2)25-13-15-34-16-14-25;1-19-3-7-21(8-4-19)17-39-18-35-29-27(39)30(38-31(37-29)36-24-9-5-20(2)6-10-24)40-28-25(32)15-23(16-26(28)33)22-11-13-34-14-12-22;1-20-2-4-22(5-3-20)18-39-19-35-29-28(39)30(38-31(37-29)36-25-9-6-21(17-33)7-10-25)40-27-11-8-24(16-26(27)32)23-12-14-34-15-13-23/h4-17,20H,19H2,1-3H3,(H,37,38,39);3-16,19H,18H2,1-2H3,(H,37,38,39);3-17,20H,19H2,1-2H3,(H,36,37,38);3-16,18H,17H2,1-2H3,(H,36,37,38);2-16,19H,18H2,1H3,(H,36,37,38)
InChIKeyUJQSMQQYTHAPST-UHFFFAOYSA-N
XLogP37.55
TPSA483.91 Ų
H-Bond Donors5
H-Bond Acceptors39
Rotatable Bonds35
Heavy Atoms202
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002730.77
LogP ≤ 537.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1039

Analyze 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine;3,5-dimethyl-4-[[7-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile;4-[[7-[(4-methylphenyl)methyl]-6-(2-methyl-4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine;3,5-dimethyl-4-[[7-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile;4-[[7-[(4-methylphenyl)methyl]-6-(2-methyl-4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine;3,5-dimethyl-4-[[7-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile;4-[[7-[(4-methylphenyl)methyl]-6-(2-methyl-4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile (CID 161110757) is 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine;3,5-dimethyl-4-[[7-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile;4-[[7-[(4-methylphenyl)methyl]-6-(2-methyl-4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine;3,5-dimethyl-4-[[7-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile;4-[[7-[(4-methylphenyl)methyl]-6-(2-methyl-4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine;3,5-dimethyl-4-[[7-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile;4-[[7-[(4-methylphenyl)methyl]-6-(2-methyl-4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile is Cc1ccc(Cn2cnc3nc(Nc4c(C)cc(C#N)cc4C)nc(Oc4ccc(-c5ccncc5)cc4)c32)cc1.Cc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(-c5ccncc5)cc4Cl)c32)cc1.Cc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4ccc(-c5ccncc5)cc4C)c32)cc1.Cc1ccc(Cn2cnc3nc(Nc4ccc(C#N)cc4)nc(Oc4ccc(-c5ccncc5)cc4Cl)c32)cc1.Cc1ccc(Cn2cnc3nc(Nc4ccc(C)cc4)nc(Oc4c(Cl)cc(-c5ccncc5)cc4Cl)c32)cc1.
What is the InChIKey of 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine;3,5-dimethyl-4-[[7-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile;4-[[7-[(4-methylphenyl)methyl]-6-(2-methyl-4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile?
The InChIKey is UJQSMQQYTHAPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N7O.C32H24ClN7O.C32H25N7O.C31H24Cl2N6O.C31H22ClN7O/c1-21-4-6-24(7-5-21)19-40-20-36-31-30(40)32(41-28-10-8-26(9-11-28)27-12-14-35-15-13-27)39-33(38-31)37-29-22(2)16-25(18-34)17-23(29)3;1-20-3-5-23(6-4-20)18-40-19-36-30-28(40)31(39-32(38-30)37-26-9-7-22(17-34)8-10-26)41-29-21(2)15-25(16-27(29)33)24-11-13-35-14-12-24;1-21-3-5-24(6-4-21)19-39-20-35-30-29(39)31(38-32(37-30)36-27-10-7-23(18-33)8-11-27)40-28-12-9-26(17-22(28)2)25-13-15-34-16-14-25;1-19-3-7-21(8-4-19)17-39-18-35-29-27(39)30(38-31(37-29)36-24-9-5-20(2)6-10-24)40-28-25(32)15-23(16-26(28)33)22-11-13-34-14-12-22;1-20-2-4-22(5-3-20)18-39-19-35-29-28(39)30(38-31(37-29)36-25-9-6-21(17-33)7-10-25)40-27-11-8-24(16-26(27)32)23-12-14-34-15-13-23/h4-17,20H,19H2,1-3H3,(H,37,38,39);3-16,19H,18H2,1-2H3,(H,37,38,39);3-17,20H,19H2,1-2H3,(H,36,37,38);3-16,18H,17H2,1-2H3,(H,36,37,38);2-16,19H,18H2,1H3,(H,36,37,38).
What are the key properties of 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine;3,5-dimethyl-4-[[7-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile;4-[[7-[(4-methylphenyl)methyl]-6-(2-methyl-4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile?
4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine;3,5-dimethyl-4-[[7-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile;4-[[7-[(4-methylphenyl)methyl]-6-(2-methyl-4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile has a molecular weight of 2730.77 g/mol, XLogP of 37.55, 35 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-chloro-6-methyl-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;4-[[6-(2-chloro-4-pyridin-4-ylphenoxy)-7-[(4-methylphenyl)methyl]purin-2-yl]amino]benzonitrile;6-(2,6-dichloro-4-pyridin-4-ylphenoxy)-N-(4-methylphenyl)-7-[(4-methylphenyl)methyl]purin-2-amine;3,5-dimethyl-4-[[7-[(4-methylphenyl)methyl]-6-(4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile;4-[[7-[(4-methylphenyl)methyl]-6-(2-methyl-4-pyridin-4-ylphenoxy)purin-2-yl]amino]benzonitrile is sourced from PubChem (CID 161110757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).