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

C80H60Cl3N21O7S — CID 160500421

IUPAC4-[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
SMILESCc1cc(-c2ccc(C(N)=O)cc2)cc(Cl)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ncn2C.Cc1cc(-c2ccc(C(N)=O)cc2)cc(Cl)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12.Cc1cc(-c2ccc(S(N)(=O)=O)cc2)cc(Cl)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12
InChIInChI=1S/2C27H20ClN7O2.C26H20ClN7O3S/c1-15-11-19(17-5-7-18(8-6-17)24(30)36)12-21(28)23(15)37-26-22-25(31-14-35(22)2)33-27(34-26)32-20-9-3-16(13-29)4-10-20;1-15-11-19(17-5-7-18(8-6-17)24(30)36)12-21(28)23(15)37-26-22-25(35(2)14-31-22)33-27(34-26)32-20-9-3-16(13-29)4-10-20;1-15-11-18(17-5-9-20(10-6-17)38(29,35)36)12-21(27)23(15)37-25-22-24(30-14-34(22)2)32-26(33-25)31-19-7-3-16(13-28)4-8-19/h2*3-12,14H,1-2H3,(H2,30,36)(H,32,33,34);3-12,14H,1-2H3,(H2,29,35,36)(H,31,32,33)
InChIKeyQRSBUKAFHHSRNK-UHFFFAOYSA-N
MW1565.93 g/mol
LogP16.04
Rot. Bonds18

About 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

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 (PubChem CID 160500421) has the molecular formula C80H60Cl3N21O7S and a molecular weight of 1565.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID160500421
Molecular FormulaC80H60Cl3N21O7S
Molecular Weight1565.93 g/mol
Exact Mass1563.38
IUPAC Name4-[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
SMILESCc1cc(-c2ccc(C(N)=O)cc2)cc(Cl)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ncn2C.Cc1cc(-c2ccc(C(N)=O)cc2)cc(Cl)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12.Cc1cc(-c2ccc(S(N)(=O)=O)cc2)cc(Cl)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12
InChIInChI=1S/2C27H20ClN7O2.C26H20ClN7O3S/c1-15-11-19(17-5-7-18(8-6-17)24(30)36)12-21(28)23(15)37-26-22-25(31-14-35(22)2)33-27(34-26)32-20-9-3-16(13-29)4-10-20;1-15-11-19(17-5-7-18(8-6-17)24(30)36)12-21(28)23(15)37-26-22-25(35(2)14-31-22)33-27(34-26)32-20-9-3-16(13-29)4-10-20;1-15-11-18(17-5-9-20(10-6-17)38(29,35)36)12-21(27)23(15)37-25-22-24(30-14-34(22)2)32-26(33-25)31-19-7-3-16(13-28)4-8-19/h2*3-12,14H,1-2H3,(H2,30,36)(H,32,33,34);3-12,14H,1-2H3,(H2,29,35,36)(H,31,32,33)
InChIKeyQRSBUKAFHHSRNK-UHFFFAOYSA-N
XLogP16.04
TPSA412.29 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001565.93
LogP ≤ 516.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Analyze 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 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-[[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
methyl 4-[4-[2-(4-aminoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzoate
CID 89173015
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-[[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
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
ethyl 5-[4-[[2-(4-cyanoanilino)-5H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylphenyl]pyridine-2-carboxylate
CID 70937527
4-[[5-benzyl-7-methyl-4-(2,4,6-trimethylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzenesulfonamide
CID 11962334
(E)-3-[4-[[3-(4-cyanoanilino)-6-methyl-1,2,4-triazin-5-yl]oxy]-3,5-dimethylphenyl]prop-2-enamide
CID 10476102
4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 22170104
4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24954984

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2ccc(C(N)=O)cc2)cc(Cl)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ncn2C.Cc1cc(-c2ccc(C(N)=O)cc2)cc(Cl)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12.Cc1cc(-c2ccc(S(N)(=O)=O)cc2)cc(Cl)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12.
What is the InChIKey of 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?
The InChIKey is QRSBUKAFHHSRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H20ClN7O2.C26H20ClN7O3S/c1-15-11-19(17-5-7-18(8-6-17)24(30)36)12-21(28)23(15)37-26-22-25(31-14-35(22)2)33-27(34-26)32-20-9-3-16(13-29)4-10-20;1-15-11-19(17-5-7-18(8-6-17)24(30)36)12-21(28)23(15)37-26-22-25(35(2)14-31-22)33-27(34-26)32-20-9-3-16(13-29)4-10-20;1-15-11-18(17-5-9-20(10-6-17)38(29,35)36)12-21(27)23(15)37-25-22-24(30-14-34(22)2)32-26(33-25)31-19-7-3-16(13-28)4-8-19/h2*3-12,14H,1-2H3,(H2,30,36)(H,32,33,34);3-12,14H,1-2H3,(H2,29,35,36)(H,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 1565.93 g/mol, XLogP of 16.04, 18 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160500421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).