4-[4-[7-chloro-2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzenesulfonamide

C89H73ClN18O6S — CID 158667174

About 4-[4-[7-chloro-2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzenesulfonamide

4-[4-[7-chloro-2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzenesulfonamide (PubChem CID 158667174) has the molecular formula C89H73ClN18O6S and a molecular weight of 1558.20 g/mol. Its IUPAC name is 4-[4-[7-chloro-2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[7-chloro-2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzenesulfonamide
• PubChem CID: 158667174
• Molecular Formula: C89H73ClN18O6S
• Molecular Weight: 1558.20 g/mol
• Exact Mass: 1556.54
• IUPAC Name: 4-[4-[7-chloro-2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzenesulfonamide
• SMILES: Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccc(C(N)=O)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c(Cl)cn(C)c12.Cc1cc(-c2ccc(S(=O)(=O)NC3CC3)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12
• InChI: InChI=1S/C31H28N6O3S.C29H23ClN6O2.C29H22N6O/c1-19-16-23(22-6-12-26(13-7-22)41(38,39)36-25-10-11-25)17-20(2)29(19)40-30-28-27(14-15-37(28)3)34-31(35-30)33-24-8-4-21(18-32)5-9-24;1-16-12-21(19-6-8-20(9-7-19)27(32)37)13-17(2)26(16)38-28-25-24(23(30)15-36(25)3)34-29(35-28)33-22-10-4-18(14-31)5-11-22;1-18-14-23(22-8-4-20(16-30)5-9-22)15-19(2)27(18)36-28-26-25(12-13-35(26)3)33-29(34-28)32-24-10-6-21(17-31)7-11-24/h4-9,12-17,25,36H,10-11H2,1-3H3,(H,33,34,35);4-13,15H,1-3H3,(H2,32,37)(H,33,34,35);4-15H,1-3H3,(H,32,33,34)
• InChIKey: IDMSOOBZCKZMHX-UHFFFAOYSA-N
• XLogP: 19.04
• TPSA: 340.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1558.20
LogP ≤ 5	19.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-chloro-2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzenesulfonamide?

The IUPAC name of 4-[4-[7-chloro-2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzenesulfonamide (CID 158667174) is 4-[4-[7-chloro-2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzenesulfonamide.

What is the SMILES notation for 4-[4-[7-chloro-2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzenesulfonamide?

The canonical SMILES for 4-[4-[7-chloro-2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzenesulfonamide is Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.Cc1cc(-c2ccc(C(N)=O)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c(Cl)cn(C)c12.Cc1cc(-c2ccc(S(=O)(=O)NC3CC3)cc2)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccn(C)c12.

What is the InChIKey of 4-[4-[7-chloro-2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzenesulfonamide?

The InChIKey is IDMSOOBZCKZMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O3S.C29H23ClN6O2.C29H22N6O/c1-19-16-23(22-6-12-26(13-7-22)41(38,39)36-25-10-11-25)17-20(2)29(19)40-30-28-27(14-15-37(28)3)34-31(35-30)33-24-8-4-21(18-32)5-9-24;1-16-12-21(19-6-8-20(9-7-19)27(32)37)13-17(2)26(16)38-28-25-24(23(30)15-36(25)3)34-29(35-28)33-22-10-4-18(14-31)5-11-22;1-18-14-23(22-8-4-20(16-30)5-9-22)15-19(2)27(18)36-28-26-25(12-13-35(26)3)33-29(34-28)32-24-10-6-21(17-31)7-11-24/h4-9,12-17,25,36H,10-11H2,1-3H3,(H,33,34,35);4-13,15H,1-3H3,(H2,32,37)(H,33,34,35);4-15H,1-3H3,(H,32,33,34).

What are the key properties of 4-[4-[7-chloro-2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzenesulfonamide?

4-[4-[7-chloro-2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzenesulfonamide has a molecular weight of 1558.20 g/mol, XLogP of 19.04, 19 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[7-chloro-2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzamide;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]benzonitrile;4-[4-[2-(4-cyanoanilino)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]-N-cyclopropylbenzenesulfonamide is sourced from PubChem (CID 158667174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).