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
Data last refreshed: (MolForge compound catalog, from PubChem)
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 Name | 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 |
| Molecular Formula | C82H65F2N21O5 |
| Molecular Weight | 1462.56 g/mol |
| Exact Mass | 1461.54 |
| IUPAC Name | 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 |
| SMILES | 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 |
| InChI | 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) |
| InChIKey | GNRSROHRAHAHRY-UHFFFAOYSA-N |
| XLogP | 16.04 |
| TPSA | 365.02 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 110 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1462.56 |
| LogP ≤ 5 | 16.04 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 24 |
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).
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Sources
- PubChem CID 158311160 — identifiers, structure, computed properties (public domain)
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