4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile;tetrakis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile)

C138H114Cl2N30O5 — CID 159204414

IUPAC4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile;tetrakis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile)
SMILESCc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ncn(C)c34)c(C)c2)cc1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ncn(C)c34)c(C)c2)cc1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ncn(C)c34)c(C)c2)cc1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ncn(C)c34)c(C)c2)cc1.Cc1ccc(-c2cc(Cl)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ncn(C)c34)c(Cl)c2)cc1
InChIInChI=1S/4C28H24N6O.C26H18Cl2N6O/c4*1-17-5-9-21(10-6-17)22-13-18(2)25(19(3)14-22)35-27-24-26(30-16-34(24)4)32-28(33-27)31-23-11-7-20(15-29)8-12-23;1-15-3-7-17(8-4-15)18-11-20(27)23(21(28)12-18)35-25-22-24(30-14-34(22)2)32-26(33-25)31-19-9-5-16(13-29)6-10-19/h4*5-14,16H,1-4H3,(H,31,32,33);3-12,14H,1-2H3,(H,31,32,33)
InChIKeyKPRQPNUNIJLISQ-UHFFFAOYSA-N
MW2343.54 g/mol
LogP32.51
Rot. Bonds25

About 4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile;tetrakis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile)

4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile;tetrakis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile) (PubChem CID 159204414) has the molecular formula C138H114Cl2N30O5 and a molecular weight of 2343.54 g/mol. Its IUPAC name is 4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile;tetrakis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile).

Molecular Properties

Compound Name4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile;tetrakis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile)
PubChem CID159204414
Molecular FormulaC138H114Cl2N30O5
Molecular Weight2343.54 g/mol
Exact Mass2340.90
IUPAC Name4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile;tetrakis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile)
SMILESCc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ncn(C)c34)c(C)c2)cc1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ncn(C)c34)c(C)c2)cc1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ncn(C)c34)c(C)c2)cc1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ncn(C)c34)c(C)c2)cc1.Cc1ccc(-c2cc(Cl)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ncn(C)c34)c(Cl)c2)cc1
InChIInChI=1S/4C28H24N6O.C26H18Cl2N6O/c4*1-17-5-9-21(10-6-17)22-13-18(2)25(19(3)14-22)35-27-24-26(30-16-34(24)4)32-28(33-27)31-23-11-7-20(15-29)8-12-23;1-15-3-7-17(8-4-15)18-11-20(27)23(21(28)12-18)35-25-22-24(30-14-34(22)2)32-26(33-25)31-19-9-5-16(13-29)6-10-19/h4*5-14,16H,1-4H3,(H,31,32,33);3-12,14H,1-2H3,(H,31,32,33)
InChIKeyKPRQPNUNIJLISQ-UHFFFAOYSA-N
XLogP32.51
TPSA443.25 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds25
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002343.54
LogP ≤ 532.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Analyze 4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile;tetrakis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile) with MolForge

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Related Compounds

4-[[6-[2-chloro-6-methyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile;bis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-9-methylpurin-2-yl]amino]benzonitrile);6-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-7-methyl-N-(4-methylphenyl)purin-2-amine
CID 158028665
4-[3-chloro-4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-5-methylphenyl]benzamide;4-[3-chloro-4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-5-methylphenyl]benzamide;4-[3-chloro-4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-5-methylphenyl]benzenesulfonamide
CID 160500421
4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 22170104
4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile
CID 70937551
4-[[4-[2,6-dimethyl-4-(3,3,5-trifluorocyclohexa-1,5-dien-1-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 68917373
4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 11751416
4-[4-(3-chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine
CID 70937495
2,6-dichloro-9-methylpurine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;methyl 4-[4-(2-chloro-9-methylpurin-6-yl)oxy-3,5-dimethylphenyl]benzoate;methyl 4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate;methyl 4-(4-hydroxy-3,5-dimethylphenyl)benzoate
CID 159054181
4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24954984
4-[2-(4-cyanoanilino)-5-phenylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 160641297
4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine
CID 70937489
4-[[4-[4-[4-(azetidine-1-carbonyl)phenyl]-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;5-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxamide;methyl 5-[4-[[2-(4-cyanoanilino)-7H-purin-6-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate
CID 158355807

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile;tetrakis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile)?
The IUPAC name of 4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile;tetrakis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile) (CID 159204414) is 4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile;tetrakis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile).
What is the SMILES notation for 4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile;tetrakis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile)?
The canonical SMILES for 4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile;tetrakis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile) is Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ncn(C)c34)c(C)c2)cc1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ncn(C)c34)c(C)c2)cc1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ncn(C)c34)c(C)c2)cc1.Cc1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ncn(C)c34)c(C)c2)cc1.Cc1ccc(-c2cc(Cl)c(Oc3nc(Nc4ccc(C#N)cc4)nc4ncn(C)c34)c(Cl)c2)cc1.
What is the InChIKey of 4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile;tetrakis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile)?
The InChIKey is KPRQPNUNIJLISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C28H24N6O.C26H18Cl2N6O/c4*1-17-5-9-21(10-6-17)22-13-18(2)25(19(3)14-22)35-27-24-26(30-16-34(24)4)32-28(33-27)31-23-11-7-20(15-29)8-12-23;1-15-3-7-17(8-4-15)18-11-20(27)23(21(28)12-18)35-25-22-24(30-14-34(22)2)32-26(33-25)31-19-9-5-16(13-29)6-10-19/h4*5-14,16H,1-4H3,(H,31,32,33);3-12,14H,1-2H3,(H,31,32,33).
What are the key properties of 4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile;tetrakis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile)?
4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile;tetrakis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile) has a molecular weight of 2343.54 g/mol, XLogP of 32.51, 25 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2,6-dichloro-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile;tetrakis(4-[[6-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-7-methylpurin-2-yl]amino]benzonitrile) is sourced from PubChem (CID 159204414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).