4-[[7-chloro-4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;3-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile

C79H66ClN21O3 — CID 158374217

IUPAC4-[[7-chloro-4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;3-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2cccc(C(N)=O)c2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2cn[nH]c2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2cn[nH]c2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c(Cl)cn(C)c12
InChIInChI=1S/C29H24N6O2.C25H20ClN7O.C25H22N8/c1-17-13-22(20-5-4-6-21(15-20)27(31)36)14-18(2)26(17)37-28-25-24(11-12-35(25)3)33-29(34-28)32-23-9-7-19(16-30)8-10-23;1-14-8-17(18-11-28-29-12-18)9-15(2)23(14)34-24-22-21(20(26)13-33(22)3)31-25(32-24)30-19-6-4-16(10-27)5-7-19;1-15-10-18(19-13-27-28-14-19)11-16(2)22(15)31-24-23-21(8-9-33(23)3)30-25(32-24)29-20-6-4-17(12-26)5-7-20/h4-15H,1-3H3,(H2,31,36)(H,32,33,34);4-9,11-13H,1-3H3,(H,28,29)(H,30,31,32);4-11,13-14H,1-3H3,(H,27,28)(H2,29,30,31,32)
InChIKeyGUZOMFPTKCMICH-UHFFFAOYSA-N
MW1392.99 g/mol
LogP17.13
Rot. Bonds16

About 4-[[7-chloro-4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;3-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile

4-[[7-chloro-4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;3-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 158374217) has the molecular formula C79H66ClN21O3 and a molecular weight of 1392.99 g/mol. Its IUPAC name is 4-[[7-chloro-4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;3-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[7-chloro-4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;3-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
PubChem CID158374217
Molecular FormulaC79H66ClN21O3
Molecular Weight1392.99 g/mol
Exact Mass1391.53
IUPAC Name4-[[7-chloro-4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;3-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(-c2cccc(C(N)=O)c2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2cn[nH]c2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2cn[nH]c2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c(Cl)cn(C)c12
InChIInChI=1S/C29H24N6O2.C25H20ClN7O.C25H22N8/c1-17-13-22(20-5-4-6-21(15-20)27(31)36)14-18(2)26(17)37-28-25-24(11-12-35(25)3)33-29(34-28)32-23-9-7-19(16-30)8-10-23;1-14-8-17(18-11-28-29-12-18)9-15(2)23(14)34-24-22-21(20(26)13-33(22)3)31-25(32-24)30-19-6-4-16(10-27)5-7-19;1-15-10-18(19-13-27-28-14-19)11-16(2)22(15)31-24-23-21(8-9-33(23)3)30-25(32-24)29-20-6-4-17(12-26)5-7-20/h4-15H,1-3H3,(H2,31,36)(H,32,33,34);4-9,11-13H,1-3H3,(H,28,29)(H,30,31,32);4-11,13-14H,1-3H3,(H,27,28)(H2,29,30,31,32)
InChIKeyGUZOMFPTKCMICH-UHFFFAOYSA-N
XLogP17.13
TPSA330.53 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001392.99
LogP ≤ 517.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Analyze 4-[[7-chloro-4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;3-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;3-[(4-chloro-2-phenyl-1H-imidazol-5-yl)methylamino]-5-[(3-chlorophenyl)methyl]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(3-fluoro-4-methoxyphenyl)methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4,5,7-trifluoro-6-methyl-1H-indol-3-yl)methylamino]-1H-pyrazole-4-carbonitrile
CID 160565758
4-(7-Chloro-4-(2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy)-5-methyl-5H-pyrrolo[3,2-d]pyrimidin-2-ylamino)benzonitrile
CID 57747335
4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[2,6-dimethyl-4-(2-methylpyrimidin-5-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;4-[[4-[4-(3-fluoro-5-methylphenyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 157053194
4-[[7-Chloro-4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(3-methyl-4-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(3-methoxy-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 157162382
4-[4-[2-(4-Cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-3-fluorobenzamide;4-[[4-[2,6-dimethyl-4-(4-methylphenyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(5-methyl-2-pyridinyl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 157251633
4-[4-[[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]-3,5-dimethylphenyl]pyridine-3-carbonitrile;5-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-2-fluorobenzonitrile;4-[[4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 157304607
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
4-[4-[[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]-3,5-dimethylphenyl]pyridine-3-carbonitrile;3-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]pyridine-4-carbonitrile;4-[[4-[2,6-dimethyl-4-(2-methylpyrazol-3-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 157480369
4-[[4-[4-(3-Chloro-4-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[4-(2-methoxypyrimidin-5-yl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 157995423
7-chloro-4-(2,6-dimethyl-4-pyridin-4-ylphenoxy)-5-methyl-N-(4-methylphenyl)pyrrolo[3,2-d]pyrimidin-2-amine;2-[3,5-dimethyl-4-[5-methyl-2-(4-methylanilino)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]benzonitrile;3-[3,5-dimethyl-4-[5-methyl-2-(4-methylanilino)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]pyridine-2-carbonitrile;4-[[4-[4-(4,6-dimethyl-3-pyridinyl)-2,6-dimethylphenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[[4-[2,6-dimethyl-4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile
CID 158300425
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
2-[3-(2-chloro-4-pyridinyl)-1H-indazol-5-yl]-5-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-1,3,4-oxadiazole;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidin-3-yl]-5-(3-imidazo[1,2-a]pyridin-6-yl-1H-indazol-5-yl)-1,3,4-oxadiazole;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidin-3-yl]-5-[3-(2-methylindazol-5-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole;2-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methoxypiperidin-3-yl]-5-[3-(1-methylpyrazol-4-yl)-1H-indazol-5-yl]-1,3,4-oxadiazole
CID 158322444

Frequently Asked Questions

What is the IUPAC name of 4-[[7-chloro-4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;3-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[7-chloro-4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;3-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile (CID 158374217) is 4-[[7-chloro-4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;3-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[7-chloro-4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;3-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[7-chloro-4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;3-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(-c2cccc(C(N)=O)c2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2cn[nH]c2)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2cn[nH]c2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c(Cl)cn(C)c12.
What is the InChIKey of 4-[[7-chloro-4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;3-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is GUZOMFPTKCMICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O2.C25H20ClN7O.C25H22N8/c1-17-13-22(20-5-4-6-21(15-20)27(31)36)14-18(2)26(17)37-28-25-24(11-12-35(25)3)33-29(34-28)32-23-9-7-19(16-30)8-10-23;1-14-8-17(18-11-28-29-12-18)9-15(2)23(14)34-24-22-21(20(26)13-33(22)3)31-25(32-24)30-19-6-4-16(10-27)5-7-19;1-15-10-18(19-13-27-28-14-19)11-16(2)22(15)31-24-23-21(8-9-33(23)3)30-25(32-24)29-20-6-4-17(12-26)5-7-20/h4-15H,1-3H3,(H2,31,36)(H,32,33,34);4-9,11-13H,1-3H3,(H,28,29)(H,30,31,32);4-11,13-14H,1-3H3,(H,27,28)(H2,29,30,31,32).
What are the key properties of 4-[[7-chloro-4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;3-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile?
4-[[7-chloro-4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;3-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 1392.99 g/mol, XLogP of 17.13, 16 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-chloro-4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)phenoxy]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile;3-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[[4-[2,6-dimethyl-4-(1H-pyrazol-4-yl)anilino]-5-methylpyrrolo[3,2-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 158374217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).