4-[[4-(2,6-dimethyl-4-phenylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(2-methyl-4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[6-(2-methyl-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile

C117H90N24O6 — CID 158287071

IUPAC4-[[4-(2,6-dimethyl-4-phenylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(2-methyl-4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[6-(2-methyl-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile
SMILESCOc1ccc(Cn2ccc3nc(Nc4ccc(C#N)cc4)nc(Oc4ccc(-c5ccncc5)cc4)c32)cc1.COc1ccc(Cn2ccc3nc(Nc4ccc(C#N)cc4)nc(Oc4ccc(-c5ccncc5)cc4C)c32)cc1.Cc1cc(-c2ccccc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccncc2)ccc1Oc1nc(Nc2ccc(C#N)cc2)nc2nc[nH]c12
InChIInChI=1S/C33H26N6O2.C32H24N6O2.C28H23N5O.C24H17N7O/c1-22-19-26(25-13-16-35-17-14-25)7-12-30(22)41-32-31-29(15-18-39(31)21-24-5-10-28(40-2)11-6-24)37-33(38-32)36-27-8-3-23(20-34)4-9-27;1-39-27-10-4-23(5-11-27)21-38-19-16-29-30(38)31(37-32(36-29)35-26-8-2-22(20-33)3-9-26)40-28-12-6-24(7-13-28)25-14-17-34-18-15-25;1-18-15-22(21-7-5-4-6-8-21)16-19(2)26(18)34-27-25-24(13-14-33(25)3)31-28(32-27)30-23-11-9-20(17-29)10-12-23;1-15-12-18(17-8-10-26-11-9-17)4-7-20(15)32-23-21-22(28-14-27-21)30-24(31-23)29-19-5-2-16(13-25)3-6-19/h3-19H,21H2,1-2H3,(H,36,37,38);2-19H,21H2,1H3,(H,35,36,37);4-16H,1-3H3,(H,30,31,32);2-12,14H,1H3,(H2,27,28,29,30,31)
InChIKeyGKXDYUOQGVPUDG-UHFFFAOYSA-N
MW1928.17 g/mol
LogP26.01
Rot. Bonds26

About 4-[[4-(2,6-dimethyl-4-phenylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(2-methyl-4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[6-(2-methyl-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile

4-[[4-(2,6-dimethyl-4-phenylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(2-methyl-4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[6-(2-methyl-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile (PubChem CID 158287071) has the molecular formula C117H90N24O6 and a molecular weight of 1928.17 g/mol. Its IUPAC name is 4-[[4-(2,6-dimethyl-4-phenylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(2-methyl-4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[6-(2-methyl-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2,6-dimethyl-4-phenylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(2-methyl-4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[6-(2-methyl-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile
PubChem CID158287071
Molecular FormulaC117H90N24O6
Molecular Weight1928.17 g/mol
Exact Mass1926.75
IUPAC Name4-[[4-(2,6-dimethyl-4-phenylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(2-methyl-4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[6-(2-methyl-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile
SMILESCOc1ccc(Cn2ccc3nc(Nc4ccc(C#N)cc4)nc(Oc4ccc(-c5ccncc5)cc4)c32)cc1.COc1ccc(Cn2ccc3nc(Nc4ccc(C#N)cc4)nc(Oc4ccc(-c5ccncc5)cc4C)c32)cc1.Cc1cc(-c2ccccc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccncc2)ccc1Oc1nc(Nc2ccc(C#N)cc2)nc2nc[nH]c12
InChIInChI=1S/C33H26N6O2.C32H24N6O2.C28H23N5O.C24H17N7O/c1-22-19-26(25-13-16-35-17-14-25)7-12-30(22)41-32-31-29(15-18-39(31)21-24-5-10-28(40-2)11-6-24)37-33(38-32)36-27-8-3-23(20-34)4-9-27;1-39-27-10-4-23(5-11-27)21-38-19-16-29-30(38)31(37-32(36-29)35-26-8-2-22(20-33)3-9-26)40-28-12-6-24(7-13-28)25-14-17-34-18-15-25;1-18-15-22(21-7-5-4-6-8-21)16-19(2)26(18)34-27-25-24(13-14-33(25)3)31-28(32-27)30-23-11-9-20(17-29)10-12-23;1-15-12-18(17-8-10-26-11-9-17)4-7-20(15)32-23-21-22(28-14-27-21)30-24(31-23)29-19-5-2-16(13-25)3-6-19/h3-19H,21H2,1-2H3,(H,36,37,38);2-19H,21H2,1H3,(H,35,36,37);4-16H,1-3H3,(H,30,31,32);2-12,14H,1H3,(H2,27,28,29,30,31)
InChIKeyGKXDYUOQGVPUDG-UHFFFAOYSA-N
XLogP26.01
TPSA383.92 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds26
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001928.17
LogP ≤ 526.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Analyze 4-[[4-(2,6-dimethyl-4-phenylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(2-methyl-4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[6-(2-methyl-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[4-[4-[5-(4-ethoxy-3-methyl-phenyl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118356339
4-[5-[4-[4-[5-(4-methoxy-3-methyl-phenyl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118413914
US10072001, Example 204
CID 118537394
US10072001, Example 207
CID 118537484
US10072001, Example 197
CID 118537531
US10072001, Example 195
CID 118537593
US10072001, Example 243
CID 118537646
4-[[4-[4-(3,5-Difluoro-2-methoxy-phenyl)-2,6-dimethyl-phenoxy]-5-methyl-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 44124228
US10259811, Example 212
CID 145866663
US10072001, Example 302
CID 118537516
4-[[4-[4-(5-Fluoro-3-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 44123880
4-[[4-[4-(3-Fluoro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 44125303

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,6-dimethyl-4-phenylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(2-methyl-4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[6-(2-methyl-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(2,6-dimethyl-4-phenylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(2-methyl-4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[6-(2-methyl-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile (CID 158287071) is 4-[[4-(2,6-dimethyl-4-phenylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(2-methyl-4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[6-(2-methyl-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(2,6-dimethyl-4-phenylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(2-methyl-4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[6-(2-methyl-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(2,6-dimethyl-4-phenylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(2-methyl-4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[6-(2-methyl-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile is COc1ccc(Cn2ccc3nc(Nc4ccc(C#N)cc4)nc(Oc4ccc(-c5ccncc5)cc4)c32)cc1.COc1ccc(Cn2ccc3nc(Nc4ccc(C#N)cc4)nc(Oc4ccc(-c5ccncc5)cc4C)c32)cc1.Cc1cc(-c2ccccc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccncc2)ccc1Oc1nc(Nc2ccc(C#N)cc2)nc2nc[nH]c12.
What is the InChIKey of 4-[[4-(2,6-dimethyl-4-phenylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(2-methyl-4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[6-(2-methyl-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile?
The InChIKey is GKXDYUOQGVPUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6O2.C32H24N6O2.C28H23N5O.C24H17N7O/c1-22-19-26(25-13-16-35-17-14-25)7-12-30(22)41-32-31-29(15-18-39(31)21-24-5-10-28(40-2)11-6-24)37-33(38-32)36-27-8-3-23(20-34)4-9-27;1-39-27-10-4-23(5-11-27)21-38-19-16-29-30(38)31(37-32(36-29)35-26-8-2-22(20-33)3-9-26)40-28-12-6-24(7-13-28)25-14-17-34-18-15-25;1-18-15-22(21-7-5-4-6-8-21)16-19(2)26(18)34-27-25-24(13-14-33(25)3)31-28(32-27)30-23-11-9-20(17-29)10-12-23;1-15-12-18(17-8-10-26-11-9-17)4-7-20(15)32-23-21-22(28-14-27-21)30-24(31-23)29-19-5-2-16(13-25)3-6-19/h3-19H,21H2,1-2H3,(H,36,37,38);2-19H,21H2,1H3,(H,35,36,37);4-16H,1-3H3,(H,30,31,32);2-12,14H,1H3,(H2,27,28,29,30,31).
What are the key properties of 4-[[4-(2,6-dimethyl-4-phenylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(2-methyl-4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[6-(2-methyl-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile?
4-[[4-(2,6-dimethyl-4-phenylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(2-methyl-4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[6-(2-methyl-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile has a molecular weight of 1928.17 g/mol, XLogP of 26.01, 26 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,6-dimethyl-4-phenylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(2-methyl-4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[5-[(4-methoxyphenyl)methyl]-4-(4-pyridin-4-ylphenoxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[6-(2-methyl-4-pyridin-4-ylphenoxy)-7H-purin-2-yl]amino]benzonitrile is sourced from PubChem (CID 158287071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).