1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;2-[4-[[2-(4-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide;2-oxo-2-[4-[(2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide

C98H96F2N26O9 — CID 159332891

About 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;2-[4-[[2-(4-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide;2-oxo-2-[4-[(2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide

1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;2-[4-[[2-(4-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide;2-oxo-2-[4-[(2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide (PubChem CID 159332891) has the molecular formula C98H96F2N26O9 and a molecular weight of 1820.01 g/mol. Its IUPAC name is 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;2-[4-[[2-(4-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide;2-oxo-2-[4-[(2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide.

Molecular Properties

• Compound Name: 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;2-[4-[[2-(4-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide;2-oxo-2-[4-[(2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
• PubChem CID: 159332891
• Molecular Formula: C98H96F2N26O9
• Molecular Weight: 1820.01 g/mol
• Exact Mass: 1818.78
• IUPAC Name: 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;2-[4-[[2-(4-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide;2-oxo-2-[4-[(2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
• SMILES: CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C)CC3)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(C(=O)C(=O)N3CCNCC3)c12.CC(C)c1cnc(-c2ccccc2)nc1Nc1ccnc2[nH]cc(C(=O)C(N)=O)c12.COc1ccc(-c2ncc(C(C)C)c(Nc3ccnc4[nH]cc(C(=O)C(N)=O)c34)n2)cc1
• InChI: InChI=1S/C27H28FN7O2.C26H26FN7O2.C23H22N6O3.C22H20N6O2/c1-16(2)19-14-30-24(17-4-6-18(28)7-5-17)33-25(19)32-21-8-9-29-26-22(21)20(15-31-26)23(36)27(37)35-12-10-34(3)11-13-35;1-15(2)18-13-30-23(16-3-5-17(27)6-4-16)33-24(18)32-20-7-8-29-25-21(20)19(14-31-25)22(35)26(36)34-11-9-28-10-12-34;1-12(2)15-10-26-21(13-4-6-14(32-3)7-5-13)29-22(15)28-17-8-9-25-23-18(17)16(11-27-23)19(30)20(24)31;1-12(2)14-10-25-20(13-6-4-3-5-7-13)28-21(14)27-16-8-9-24-22-17(16)15(11-26-22)18(29)19(23)30/h4-9,14-16H,10-13H2,1-3H3,(H2,29,30,31,32,33);3-8,13-15,28H,9-12H2,1-2H3,(H2,29,30,31,32,33);4-12H,1-3H3,(H2,24,31)(H2,25,26,27,28,29);3-12H,1-2H3,(H2,23,30)(H2,24,25,26,27,28)
• InChIKey: LFEFBHKTHOILPL-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 485.54 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1820.01
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;2-[4-[[2-(4-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide;2-oxo-2-[4-[(2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide?

The IUPAC name of 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;2-[4-[[2-(4-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide;2-oxo-2-[4-[(2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide (CID 159332891) is 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;2-[4-[[2-(4-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide;2-oxo-2-[4-[(2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide.

What is the SMILES notation for 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;2-[4-[[2-(4-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide;2-oxo-2-[4-[(2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide?

The canonical SMILES for 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;2-[4-[[2-(4-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide;2-oxo-2-[4-[(2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide is CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C)CC3)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(C(=O)C(=O)N3CCNCC3)c12.CC(C)c1cnc(-c2ccccc2)nc1Nc1ccnc2[nH]cc(C(=O)C(N)=O)c12.COc1ccc(-c2ncc(C(C)C)c(Nc3ccnc4[nH]cc(C(=O)C(N)=O)c34)n2)cc1.

What is the InChIKey of 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;2-[4-[[2-(4-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide;2-oxo-2-[4-[(2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide?

The InChIKey is LFEFBHKTHOILPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2.C26H26FN7O2.C23H22N6O3.C22H20N6O2/c1-16(2)19-14-30-24(17-4-6-18(28)7-5-17)33-25(19)32-21-8-9-29-26-22(21)20(15-31-26)23(36)27(37)35-12-10-34(3)11-13-35;1-15(2)18-13-30-23(16-3-5-17(27)6-4-16)33-24(18)32-20-7-8-29-25-21(20)19(14-31-25)22(35)26(36)34-11-9-28-10-12-34;1-12(2)15-10-26-21(13-4-6-14(32-3)7-5-13)29-22(15)28-17-8-9-25-23-18(17)16(11-27-23)19(30)20(24)31;1-12(2)14-10-25-20(13-6-4-3-5-7-13)28-21(14)27-16-8-9-24-22-17(16)15(11-26-22)18(29)19(23)30/h4-9,14-16H,10-13H2,1-3H3,(H2,29,30,31,32,33);3-8,13-15,28H,9-12H2,1-2H3,(H2,29,30,31,32,33);4-12H,1-3H3,(H2,24,31)(H2,25,26,27,28,29);3-12H,1-2H3,(H2,23,30)(H2,24,25,26,27,28).

What are the key properties of 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;2-[4-[[2-(4-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide;2-oxo-2-[4-[(2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide?

1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;2-[4-[[2-(4-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide;2-oxo-2-[4-[(2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide has a molecular weight of 1820.01 g/mol, XLogP of 14.74, 25 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(4-methylpiperazin-1-yl)ethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;2-[4-[[2-(4-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-oxoacetamide;2-oxo-2-[4-[(2-phenyl-5-propan-2-ylpyrimidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide is sourced from PubChem (CID 159332891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).