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

C83H70N20O4 — CID 157399782

IUPAC4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N,N-dimethylbenzamide;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methylpurin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2ccc(C(=O)N(C)C)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccncc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ncn2C.Cc1cc(-c2ccncc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12
InChIInChI=1S/C31H28N6O2.2C26H21N7O/c1-19-16-24(22-8-10-23(11-9-22)30(38)36(3)4)17-20(2)28(19)39-29-27-26(14-15-37(27)5)34-31(35-29)33-25-12-6-21(18-32)7-13-25;1-16-12-20(19-8-10-28-11-9-19)13-17(2)23(16)34-25-22-24(29-15-33(22)3)31-26(32-25)30-21-6-4-18(14-27)5-7-21;1-16-12-20(19-8-10-28-11-9-19)13-17(2)23(16)34-25-22-24(33(3)15-29-22)31-26(32-25)30-21-6-4-18(14-27)5-7-21/h6-17H,1-5H3,(H,33,34,35);2*4-13,15H,1-3H3,(H,30,31,32)
InChIKeyBMZYITIUZWIFLN-UHFFFAOYSA-N
MW1411.61 g/mol
LogP17.26
Rot. Bonds16

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

4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N,N-dimethylbenzamide;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methylpurin-2-yl]amino]benzonitrile (PubChem CID 157399782) has the molecular formula C83H70N20O4 and a molecular weight of 1411.61 g/mol. Its IUPAC name is 4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N,N-dimethylbenzamide;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methylpurin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N,N-dimethylbenzamide;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methylpurin-2-yl]amino]benzonitrile
PubChem CID157399782
Molecular FormulaC83H70N20O4
Molecular Weight1411.61 g/mol
Exact Mass1410.59
IUPAC Name4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N,N-dimethylbenzamide;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methylpurin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2ccc(C(=O)N(C)C)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccncc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ncn2C.Cc1cc(-c2ccncc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12
InChIInChI=1S/C31H28N6O2.2C26H21N7O/c1-19-16-24(22-8-10-23(11-9-22)30(38)36(3)4)17-20(2)28(19)39-29-27-26(14-15-37(27)5)34-31(35-29)33-25-12-6-21(18-32)7-13-25;1-16-12-20(19-8-10-28-11-9-19)13-17(2)23(16)34-25-22-24(29-15-33(22)3)31-26(32-25)30-21-6-4-18(14-27)5-7-21;1-16-12-20(19-8-10-28-11-9-19)13-17(2)23(16)34-25-22-24(33(3)15-29-22)31-26(32-25)30-21-6-4-18(14-27)5-7-21/h6-17H,1-5H3,(H,33,34,35);2*4-13,15H,1-3H3,(H,30,31,32)
InChIKeyBMZYITIUZWIFLN-UHFFFAOYSA-N
XLogP17.26
TPSA299.15 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001411.61
LogP ≤ 517.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Analyze 4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N,N-dimethylbenzamide;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methylpurin-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
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-[[5-[(6-cyano-4-methyl-3-pyridinyl)oxy]-3-methylimidazo[4,5-b]pyridin-7-yl]amino]-N,N-dimethylbenzamide
CID 138560217
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
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
2-[3-[3-[[2-(Difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylidenepyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
CID 139551461
2-[2-Methyl-3-[2-methyl-3-[[7-(pyrrolidin-1-ylmethyl)-2-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
CID 139551495
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-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
CID 146555644
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxy-2-pyridin-4-ylbenzamide
CID 146555719

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N,N-dimethylbenzamide;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methylpurin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N,N-dimethylbenzamide;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methylpurin-2-yl]amino]benzonitrile (CID 157399782) is 4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N,N-dimethylbenzamide;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methylpurin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N,N-dimethylbenzamide;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methylpurin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N,N-dimethylbenzamide;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methylpurin-2-yl]amino]benzonitrile is Cc1cc(-c2ccc(C(=O)N(C)C)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccncc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1ncn2C.Cc1cc(-c2ccncc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ncn(C)c12.
What is the InChIKey of 4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N,N-dimethylbenzamide;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methylpurin-2-yl]amino]benzonitrile?
The InChIKey is BMZYITIUZWIFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O2.2C26H21N7O/c1-19-16-24(22-8-10-23(11-9-22)30(38)36(3)4)17-20(2)28(19)39-29-27-26(14-15-37(27)5)34-31(35-29)33-25-12-6-21(18-32)7-13-25;1-16-12-20(19-8-10-28-11-9-19)13-17(2)23(16)34-25-22-24(29-15-33(22)3)31-26(32-25)30-21-6-4-18(14-27)5-7-21;1-16-12-20(19-8-10-28-11-9-19)13-17(2)23(16)34-25-22-24(33(3)15-29-22)31-26(32-25)30-21-6-4-18(14-27)5-7-21/h6-17H,1-5H3,(H,33,34,35);2*4-13,15H,1-3H3,(H,30,31,32).
What are the key properties of 4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N,N-dimethylbenzamide;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methylpurin-2-yl]amino]benzonitrile?
4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N,N-dimethylbenzamide;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methylpurin-2-yl]amino]benzonitrile has a molecular weight of 1411.61 g/mol, XLogP of 17.26, 16 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N,N-dimethylbenzamide;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-7-methylpurin-2-yl]amino]benzonitrile;4-[[6-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-9-methylpurin-2-yl]amino]benzonitrile is sourced from PubChem (CID 157399782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).