4-[[5-(2,3-dimethylbenzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-methoxy-5-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C138H143N31O20 — CID 160773835

About 4-[[5-(2,3-dimethylbenzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-methoxy-5-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

4-[[5-(2,3-dimethylbenzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-methoxy-5-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 160773835) has the molecular formula C138H143N31O20 and a molecular weight of 2555.86 g/mol. Its IUPAC name is 4-[[5-(2,3-dimethylbenzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-methoxy-5-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[5-(2,3-dimethylbenzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-methoxy-5-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 160773835
• Molecular Formula: C138H143N31O20
• Molecular Weight: 2555.86 g/mol
• Exact Mass: 2554.11
• IUPAC Name: 4-[[5-(2,3-dimethylbenzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-methoxy-5-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• SMILES: CNC(=O)c1ccc(Nc2nc(OC3CCC(C)(O)CC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(C)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4cc[nH]c(=O)c4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc(-c5ccc[nH]5)cc4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)n(C)c5c4)c[nH]c3n2)c(OC)c1.CNC(=O)c1cccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4C)nc(OC)c23)c1
• InChI: InChI=1S/C30H32N6O4.C30H30N6O4.C29H31N7O4.C25H26N6O5.C24H24N6O3/c1-16-13-19(27(37)31-4)6-7-22(16)34-29-35-26-25(28(36-29)40-20-9-11-30(3,38)12-10-20)21(15-32-26)18-5-8-23-24(14-18)39-17(2)33-23;1-31-28(37)20-9-10-24(25(16-20)38-2)34-30-35-27-26(29(36-30)40-21-11-14-39-15-12-21)22(17-33-27)18-5-7-19(8-6-18)23-4-3-13-32-23;1-16-32-21-7-5-17(13-23(21)36(16)3)20-15-31-26-25(20)28(40-19-9-11-39-12-10-19)35-29(34-26)33-22-8-6-18(27(37)30-2)14-24(22)38-4;1-26-23(33)15-3-4-18(19(11-15)34-2)29-25-30-22-21(24(31-25)36-16-6-9-35-10-7-16)17(13-28-22)14-5-8-27-20(32)12-14;1-13-10-16(22(32)26-3)8-9-18(13)28-24-29-20-19(23(30-24)33-4)17(12-27-20)14-6-5-7-15(11-14)21(31)25-2/h5-8,13-15,20,38H,9-12H2,1-4H3,(H,31,37)(H2,32,34,35,36);3-10,13,16-17,21,32H,11-12,14-15H2,1-2H3,(H,31,37)(H2,33,34,35,36);5-8,13-15,19H,9-12H2,1-4H3,(H,30,37)(H2,31,33,34,35);3-5,8,11-13,16H,6-7,9-10H2,1-2H3,(H,26,33)(H,27,32)(H2,28,29,30,31);5-12H,1-4H3,(H,25,31)(H,26,32)(H2,27,28,29,30)
• InChIKey: RZRGUHYTPIYTAX-UHFFFAOYSA-N
• XLogP: 21.73
• TPSA: 656.86 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 38
• Rotatable Bonds: 34
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2555.86
LogP ≤ 5	21.73
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,3-dimethylbenzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-methoxy-5-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 4-[[5-(2,3-dimethylbenzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-methoxy-5-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 160773835) is 4-[[5-(2,3-dimethylbenzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-methoxy-5-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 4-[[5-(2,3-dimethylbenzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-methoxy-5-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 4-[[5-(2,3-dimethylbenzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-methoxy-5-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CNC(=O)c1ccc(Nc2nc(OC3CCC(C)(O)CC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(C)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4cc[nH]c(=O)c4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc(-c5ccc[nH]5)cc4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)n(C)c5c4)c[nH]c3n2)c(OC)c1.CNC(=O)c1cccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4C)nc(OC)c23)c1.

What is the InChIKey of 4-[[5-(2,3-dimethylbenzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-methoxy-5-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The InChIKey is RZRGUHYTPIYTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4.C30H30N6O4.C29H31N7O4.C25H26N6O5.C24H24N6O3/c1-16-13-19(27(37)31-4)6-7-22(16)34-29-35-26-25(28(36-29)40-20-9-11-30(3,38)12-10-20)21(15-32-26)18-5-8-23-24(14-18)39-17(2)33-23;1-31-28(37)20-9-10-24(25(16-20)38-2)34-30-35-27-26(29(36-30)40-21-11-14-39-15-12-21)22(17-33-27)18-5-7-19(8-6-18)23-4-3-13-32-23;1-16-32-21-7-5-17(13-23(21)36(16)3)20-15-31-26-25(20)28(40-19-9-11-39-12-10-19)35-29(34-26)33-22-8-6-18(27(37)30-2)14-24(22)38-4;1-26-23(33)15-3-4-18(19(11-15)34-2)29-25-30-22-21(24(31-25)36-16-6-9-35-10-7-16)17(13-28-22)14-5-8-27-20(32)12-14;1-13-10-16(22(32)26-3)8-9-18(13)28-24-29-20-19(23(30-24)33-4)17(12-27-20)14-6-5-7-15(11-14)21(31)25-2/h5-8,13-15,20,38H,9-12H2,1-4H3,(H,31,37)(H2,32,34,35,36);3-10,13,16-17,21,32H,11-12,14-15H2,1-2H3,(H,31,37)(H2,33,34,35,36);5-8,13-15,19H,9-12H2,1-4H3,(H,30,37)(H2,31,33,34,35);3-5,8,11-13,16H,6-7,9-10H2,1-2H3,(H,26,33)(H,27,32)(H2,28,29,30,31);5-12H,1-4H3,(H,25,31)(H,26,32)(H2,27,28,29,30).

What are the key properties of 4-[[5-(2,3-dimethylbenzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-methoxy-5-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

4-[[5-(2,3-dimethylbenzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-methoxy-5-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 2555.86 g/mol, XLogP of 21.73, 34 rotatable bonds, 19 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2,3-dimethylbenzimidazol-5-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-methoxy-5-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-(2-oxo-1H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-(oxan-4-yloxy)-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 160773835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).