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

C85H69N21O7 — CID 158355807

About 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

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 (PubChem CID 158355807) has the molecular formula C85H69N21O7 and a molecular weight of 1496.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158355807
• Molecular Formula: C85H69N21O7
• Molecular Weight: 1496.63 g/mol
• Exact Mass: 1495.57
• IUPAC Name: 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
• SMILES: COC(=O)c1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4nc[nH]c34)c(C)c2)cn1.Cc1cc(-c2ccc(C(=O)N3CCC3)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccc(C(N)=O)nc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2nc[nH]c12
• InChI: InChI=1S/C32H28N6O2.C27H21N7O3.C26H20N8O2/c1-20-17-25(23-7-9-24(10-8-23)31(39)38-14-4-15-38)18-21(2)29(20)40-30-28-27(13-16-37(28)3)35-32(36-30)34-26-11-5-22(19-33)6-12-26;1-15-10-19(18-6-9-21(29-13-18)26(35)36-3)11-16(2)23(15)37-25-22-24(31-14-30-22)33-27(34-25)32-20-7-4-17(12-28)5-8-20;1-14-9-18(17-5-8-20(23(28)35)29-12-17)10-15(2)22(14)36-25-21-24(31-13-30-21)33-26(34-25)32-19-6-3-16(11-27)4-7-19/h5-13,16-18H,4,14-15H2,1-3H3,(H,34,35,36);4-11,13-14H,1-3H3,(H2,30,31,32,33,34);3-10,12-13H,1-2H3,(H2,28,35)(H2,30,31,32,33,34)
• InChIKey: GSWBZOOYZUNLRZ-UHFFFAOYSA-N
• XLogP: 16.27
• TPSA: 390.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1496.63
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1ccc(-c2cc(C)c(Oc3nc(Nc4ccc(C#N)cc4)nc4nc[nH]c34)c(C)c2)cn1.Cc1cc(-c2ccc(C(=O)N3CCC3)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccc(C(N)=O)nc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2nc[nH]c12.

What is the InChIKey of 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?

The InChIKey is GSWBZOOYZUNLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O2.C27H21N7O3.C26H20N8O2/c1-20-17-25(23-7-9-24(10-8-23)31(39)38-14-4-15-38)18-21(2)29(20)40-30-28-27(13-16-37(28)3)35-32(36-30)34-26-11-5-22(19-33)6-12-26;1-15-10-19(18-6-9-21(29-13-18)26(35)36-3)11-16(2)23(15)37-25-22-24(31-14-30-22)33-27(34-25)32-20-7-4-17(12-28)5-8-20;1-14-9-18(17-5-8-20(23(28)35)29-12-17)10-15(2)22(14)36-25-21-24(31-13-30-21)33-26(34-25)32-19-6-3-16(11-27)4-7-19/h5-13,16-18H,4,14-15H2,1-3H3,(H,34,35,36);4-11,13-14H,1-3H3,(H2,30,31,32,33,34);3-10,12-13H,1-2H3,(H2,28,35)(H2,30,31,32,33,34).

What are the key properties of 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?

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 has a molecular weight of 1496.63 g/mol, XLogP of 16.27, 18 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158355807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).