4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[4-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile

C82H65F2N21O5 — CID 158311160

IUPAC4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[4-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2ccc(C(N)=O)cc2F)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ncn2C.Cc1cc(-c2ccc(C(N)=O)cc2F)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12.Cc1cc(-c2ccnnc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12
InChIInChI=1S/2C28H22FN7O2.C26H21N7O/c1-15-10-19(21-9-6-18(25(31)37)12-22(21)29)11-16(2)24(15)38-27-23-26(32-14-36(23)3)34-28(35-27)33-20-7-4-17(13-30)5-8-20;1-15-10-19(21-9-6-18(25(31)37)12-22(21)29)11-16(2)24(15)38-27-23-26(36(3)14-32-23)34-28(35-27)33-20-7-4-17(13-30)5-8-20;1-16-12-20(19-8-10-28-29-15-19)13-17(2)24(16)34-25-23-22(9-11-33(23)3)31-26(32-25)30-21-6-4-18(14-27)5-7-21/h2*4-12,14H,1-3H3,(H2,31,37)(H,33,34,35);4-13,15H,1-3H3,(H,30,31,32)
InChIKeyGNRSROHRAHAHRY-UHFFFAOYSA-N
MW1462.56 g/mol
LogP16.04
Rot. Bonds17

About 4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[4-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile

4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[4-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 158311160) has the molecular formula C82H65F2N21O5 and a molecular weight of 1462.56 g/mol. Its IUPAC name is 4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[4-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[4-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
PubChem CID158311160
Molecular FormulaC82H65F2N21O5
Molecular Weight1462.56 g/mol
Exact Mass1461.54
IUPAC Name4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[4-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2ccc(C(N)=O)cc2F)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ncn2C.Cc1cc(-c2ccc(C(N)=O)cc2F)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12.Cc1cc(-c2ccnnc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12
InChIInChI=1S/2C28H22FN7O2.C26H21N7O/c1-15-10-19(21-9-6-18(25(31)37)12-22(21)29)11-16(2)24(15)38-27-23-26(32-14-36(23)3)34-28(35-27)33-20-7-4-17(13-30)5-8-20;1-15-10-19(21-9-6-18(25(31)37)12-22(21)29)11-16(2)24(15)38-27-23-26(36(3)14-32-23)34-28(35-27)33-20-7-4-17(13-30)5-8-20;1-16-12-20(19-8-10-28-29-15-19)13-17(2)24(16)34-25-23-22(9-11-33(23)3)31-26(32-25)30-21-6-4-18(14-27)5-7-21/h2*4-12,14H,1-3H3,(H2,31,37)(H,33,34,35);4-13,15H,1-3H3,(H,30,31,32)
InChIKeyGNRSROHRAHAHRY-UHFFFAOYSA-N
XLogP16.04
TPSA365.02 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001462.56
LogP ≤ 516.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Analyze 4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[4-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

4-[[4-[[4-(4-Cyano-2,6-dimethylphenoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 145980194
US10144734, Example 391
CID 134435339
US10144734, Example 696
CID 134435573
US10144734, Example 438
CID 134435467
US10144734, Example 454
CID 134436218
US10144734, Example 456
CID 134436221
US10144734, Example 457
CID 134496799
4-[4-[2-(4-Cyanoanilino)-5-methyl-pyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethyl-phenyl]-3-fluoro-benzamide
CID 44124455
4-[4-[2-(4-Cyanoanilino)-7-methyl-purin-6-yl]oxy-3,5-dimethyl-phenyl]-3-fluoro-benzamide
CID 57747308
4-[4-[2-(4-Cyanoanilino)-9-methyl-purin-6-yl]oxy-3,5-dimethyl-phenyl]-3-fluoro-benzamide
CID 57747326
N-[4-methyl-3-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555628
N-[4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146556279

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[4-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[4-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (CID 158311160) is 4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[4-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[4-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[4-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(-c2ccc(C(N)=O)cc2F)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ncn2C.Cc1cc(-c2ccc(C(N)=O)cc2F)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12.Cc1cc(-c2ccnnc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.
What is the InChIKey of 4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[4-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is GNRSROHRAHAHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H22FN7O2.C26H21N7O/c1-15-10-19(21-9-6-18(25(31)37)12-22(21)29)11-16(2)24(15)38-27-23-26(32-14-36(23)3)34-28(35-27)33-20-7-4-17(13-30)5-8-20;1-15-10-19(21-9-6-18(25(31)37)12-22(21)29)11-16(2)24(15)38-27-23-26(36(3)14-32-23)34-28(35-27)33-20-7-4-17(13-30)5-8-20;1-16-12-20(19-8-10-28-29-15-19)13-17(2)24(16)34-25-23-22(9-11-33(23)3)31-26(32-25)30-21-6-4-18(14-27)5-7-21/h2*4-12,14H,1-3H3,(H2,31,37)(H,33,34,35);4-13,15H,1-3H3,(H,30,31,32).
What are the key properties of 4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[4-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[4-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 1462.56 g/mol, XLogP of 16.04, 17 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[4-[2-(4-cyanoanilino)-9-methylpurin-6-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[4-(2,6-dimethyl-4-pyridazin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 158311160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).