4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;1-[4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzoyl]pyrrolidine-3-carbonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide

C94H80N20O6 — CID 158584238

IUPAC4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;1-[4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzoyl]pyrrolidine-3-carbonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide
SMILESCc1cc(-c2ccc(C(=O)N3CCC(C#N)C3)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccc(C(=O)NC3CC3)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccc(C(N)=O)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12
InChIInChI=1S/C34H29N7O2.C32H28N6O2.C28H23N7O2/c1-21-16-27(25-6-8-26(9-7-25)33(42)41-15-12-24(19-36)20-41)17-22(2)31(21)43-32-30-29(13-14-40(30)3)38-34(39-32)37-28-10-4-23(18-35)5-11-28;1-19-16-24(22-6-8-23(9-7-22)30(39)34-25-12-13-25)17-20(2)29(19)40-31-28-27(14-15-38(28)3)36-32(37-31)35-26-10-4-21(18-33)5-11-26;1-16-12-21(19-6-8-20(9-7-19)25(30)36)13-17(2)24(16)37-27-23-26(31-15-35(23)3)33-28(34-27)32-22-10-4-18(14-29)5-11-22/h4-11,13-14,16-17,24H,12,15,20H2,1-3H3,(H,37,38,39);4-11,14-17,25H,12-13H2,1-3H3,(H,34,39)(H,35,36,37);4-13,15H,1-3H3,(H2,30,36)(H,32,33,34)
InChIKeyHTPWDCDKMBPIGX-UHFFFAOYSA-N
MW1585.81 g/mol
LogP18.35
Rot. Bonds19

About 4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;1-[4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzoyl]pyrrolidine-3-carbonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide

4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;1-[4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzoyl]pyrrolidine-3-carbonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide (PubChem CID 158584238) has the molecular formula C94H80N20O6 and a molecular weight of 1585.81 g/mol. Its IUPAC name is 4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;1-[4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzoyl]pyrrolidine-3-carbonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;1-[4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzoyl]pyrrolidine-3-carbonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide
PubChem CID158584238
Molecular FormulaC94H80N20O6
Molecular Weight1585.81 g/mol
Exact Mass1584.66
IUPAC Name4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;1-[4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzoyl]pyrrolidine-3-carbonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide
SMILESCc1cc(-c2ccc(C(=O)N3CCC(C#N)C3)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccc(C(=O)NC3CC3)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccc(C(N)=O)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12
InChIInChI=1S/C34H29N7O2.C32H28N6O2.C28H23N7O2/c1-21-16-27(25-6-8-26(9-7-25)33(42)41-15-12-24(19-36)20-41)17-22(2)31(21)43-32-30-29(13-14-40(30)3)38-34(39-32)37-28-10-4-23(18-35)5-11-28;1-19-16-24(22-6-8-23(9-7-22)30(39)34-25-12-13-25)17-20(2)29(19)40-31-28-27(14-15-38(28)3)36-32(37-31)35-26-10-4-21(18-33)5-11-26;1-16-12-21(19-6-8-20(9-7-19)25(30)36)13-17(2)24(16)37-27-23-26(31-15-35(23)3)33-28(34-27)32-22-10-4-18(14-29)5-11-22/h4-11,13-14,16-17,24H,12,15,20H2,1-3H3,(H,37,38,39);4-11,14-17,25H,12-13H2,1-3H3,(H,34,39)(H,35,36,37);4-13,15H,1-3H3,(H2,30,36)(H,32,33,34)
InChIKeyHTPWDCDKMBPIGX-UHFFFAOYSA-N
XLogP18.35
TPSA356.46 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.81
LogP ≤ 518.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Analyze 4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;1-[4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzoyl]pyrrolidine-3-carbonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide 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-[[4-[[4-(4-Cyano-2,6-dimethylphenoxy)-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 145980194
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 145991762
4-[4-[2-(4-Cyanoanilino)-5-methyl-pyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethyl-phenyl]-3-fluoro-benzamide
CID 44124455
3-cyano-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-2-yl]-4-[1-[2-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-2-[[3-(trifluoromethyl)benzoyl]amino]imidazo[4,5-c]pyridin-6-yl]oxyethyl]piperidin-4-yl]benzamide
CID 123687599
1-[[7-cyano-2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 139551504
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
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(9-propan-2-yl-2-pyridin-4-ylpurin-6-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146555944
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
7-Propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile;7-propan-2-yl-2-[4-[[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]phenyl]-1,3-benzoxazole-5-carbonitrile
CID 158538481
2-cyclopropyl-5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)benzamide;5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)-2-(trifluoromethoxy)benzamide;5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;N-(4-methylphenyl)-5-[3-(1,3-oxazol-2-yl)imidazo[1,5-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide
CID 159095238
2-cyclopropyl-5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)benzamide;5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)-2-(trifluoromethoxy)benzamide;5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;2-methyl-N-(4-methylphenyl)-5-[3-(1,3-oxazol-2-yl)imidazo[1,5-a]pyridin-8-yl]benzamide
CID 159306341
5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)-2-(trifluoromethoxy)benzamide;5-[3-(2,3-difluorophenyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;2-methyl-N-(4-methylphenyl)-5-[3-(1,3-oxazol-2-yl)imidazo[1,5-a]pyridin-8-yl]benzamide;N-(4-methylphenyl)-5-(3-pyrimidin-2-ylimidazo[1,5-a]pyridin-8-yl)-2-(trifluoromethyl)benzamide
CID 160392530

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;1-[4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzoyl]pyrrolidine-3-carbonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;1-[4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzoyl]pyrrolidine-3-carbonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide (CID 158584238) is 4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;1-[4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzoyl]pyrrolidine-3-carbonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;1-[4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzoyl]pyrrolidine-3-carbonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;1-[4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzoyl]pyrrolidine-3-carbonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide is Cc1cc(-c2ccc(C(=O)N3CCC(C#N)C3)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccc(C(=O)NC3CC3)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccc(C(N)=O)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12.
What is the InChIKey of 4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;1-[4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzoyl]pyrrolidine-3-carbonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide?
The InChIKey is HTPWDCDKMBPIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N7O2.C32H28N6O2.C28H23N7O2/c1-21-16-27(25-6-8-26(9-7-25)33(42)41-15-12-24(19-36)20-41)17-22(2)31(21)43-32-30-29(13-14-40(30)3)38-34(39-32)37-28-10-4-23(18-35)5-11-28;1-19-16-24(22-6-8-23(9-7-22)30(39)34-25-12-13-25)17-20(2)29(19)40-31-28-27(14-15-38(28)3)36-32(37-31)35-26-10-4-21(18-33)5-11-26;1-16-12-21(19-6-8-20(9-7-19)25(30)36)13-17(2)24(16)37-27-23-26(31-15-35(23)3)33-28(34-27)32-22-10-4-18(14-29)5-11-22/h4-11,13-14,16-17,24H,12,15,20H2,1-3H3,(H,37,38,39);4-11,14-17,25H,12-13H2,1-3H3,(H,34,39)(H,35,36,37);4-13,15H,1-3H3,(H2,30,36)(H,32,33,34).
What are the key properties of 4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;1-[4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzoyl]pyrrolidine-3-carbonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide?
4-[4-[2-(4-cyanoanilino)-7-methylpurin-6-yl]oxy-3,5-dimethylphenyl]benzamide;1-[4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzoyl]pyrrolidine-3-carbonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide has a molecular weight of 1585.81 g/mol, XLogP of 18.35, 19 rotatable bonds, 5 hydrogen bond donors, and 23 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]benzamide;1-[4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzoyl]pyrrolidine-3-carbonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 158584238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).