1-[4-[[2-(3,4-dimethoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-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-(3-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-piperidin-1-ylethane-1,2-dione

C109H114F3N27O10 — CID 158109735

About 1-[4-[[2-(3,4-dimethoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-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-(3-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-piperidin-1-ylethane-1,2-dione

1-[4-[[2-(3,4-dimethoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-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-(3-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-piperidin-1-ylethane-1,2-dione (PubChem CID 158109735) has the molecular formula C109H114F3N27O10 and a molecular weight of 2019.28 g/mol. Its IUPAC name is 1-[4-[[2-(3,4-dimethoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-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-(3-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-piperidin-1-ylethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-[[2-(3,4-dimethoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-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-(3-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-piperidin-1-ylethane-1,2-dione
• PubChem CID: 158109735
• Molecular Formula: C109H114F3N27O10
• Molecular Weight: 2019.28 g/mol
• Exact Mass: 2017.92
• IUPAC Name: 1-[4-[[2-(3,4-dimethoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-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-(3-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-piperidin-1-ylethane-1,2-dione
• SMILES: CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(C(=O)C(=O)N3CCCCC3)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(C(=O)C(=O)N3CCNCC3C)c12.CC1CN(C(=O)C(=O)c2c[nH]c3nccc(Nc4nc(-c5ccc(F)cc5)ncc4C(C)C)c23)CCN1.COc1ccc(-c2ncc(C(C)C)c(Nc3ccnc4[nH]cc(C(=O)C(=O)N5CCNCC5)c34)n2)cc1OC
• InChI: InChI=1S/C28H31N7O4.2C27H28FN7O2.C27H27FN6O2/c1-16(2)18-14-31-25(17-5-6-21(38-3)22(13-17)39-4)34-26(18)33-20-7-8-30-27-23(20)19(15-32-27)24(36)28(37)35-11-9-29-10-12-35;1-15(2)19-12-31-24(17-4-6-18(28)7-5-17)34-25(19)33-21-8-9-30-26-22(21)20(13-32-26)23(36)27(37)35-11-10-29-16(3)14-35;1-15(2)19-13-31-24(17-4-6-18(28)7-5-17)34-25(19)33-21-8-9-30-26-22(21)20(14-32-26)23(36)27(37)35-11-10-29-12-16(35)3;1-16(2)19-14-30-24(17-6-8-18(28)9-7-17)33-25(19)32-21-10-11-29-26-22(21)20(15-31-26)23(35)27(36)34-12-4-3-5-13-34/h5-8,13-16,29H,9-12H2,1-4H3,(H2,30,31,32,33,34);4-9,12-13,15-16,29H,10-11,14H2,1-3H3,(H2,30,31,32,33,34);4-9,13-16,29H,10-12H2,1-3H3,(H2,30,31,32,33,34);6-11,14-16H,3-5,12-13H2,1-2H3,(H2,29,30,31,32,33)
• InChIKey: FQGXKXIKVRGIQU-UHFFFAOYSA-N
• XLogP: 16.80
• TPSA: 470.03 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2019.28
LogP ≤ 5	16.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3,4-dimethoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-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-(3-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-piperidin-1-ylethane-1,2-dione?

The IUPAC name of 1-[4-[[2-(3,4-dimethoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-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-(3-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-piperidin-1-ylethane-1,2-dione (CID 158109735) is 1-[4-[[2-(3,4-dimethoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-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-(3-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-piperidin-1-ylethane-1,2-dione.

What is the SMILES notation for 1-[4-[[2-(3,4-dimethoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-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-(3-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-piperidin-1-ylethane-1,2-dione?

The canonical SMILES for 1-[4-[[2-(3,4-dimethoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-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-(3-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-piperidin-1-ylethane-1,2-dione is CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(C(=O)C(=O)N3CCCCC3)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(C(=O)C(=O)N3CCNCC3C)c12.CC1CN(C(=O)C(=O)c2c[nH]c3nccc(Nc4nc(-c5ccc(F)cc5)ncc4C(C)C)c23)CCN1.COc1ccc(-c2ncc(C(C)C)c(Nc3ccnc4[nH]cc(C(=O)C(=O)N5CCNCC5)c34)n2)cc1OC.

What is the InChIKey of 1-[4-[[2-(3,4-dimethoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-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-(3-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-piperidin-1-ylethane-1,2-dione?

The InChIKey is FQGXKXIKVRGIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4.2C27H28FN7O2.C27H27FN6O2/c1-16(2)18-14-31-25(17-5-6-21(38-3)22(13-17)39-4)34-26(18)33-20-7-8-30-27-23(20)19(15-32-27)24(36)28(37)35-11-9-29-10-12-35;1-15(2)19-12-31-24(17-4-6-18(28)7-5-17)34-25(19)33-21-8-9-30-26-22(21)20(13-32-26)23(36)27(37)35-11-10-29-16(3)14-35;1-15(2)19-13-31-24(17-4-6-18(28)7-5-17)34-25(19)33-21-8-9-30-26-22(21)20(14-32-26)23(36)27(37)35-11-10-29-12-16(35)3;1-16(2)19-14-30-24(17-6-8-18(28)9-7-17)33-25(19)32-21-10-11-29-26-22(21)20(15-31-26)23(35)27(36)34-12-4-3-5-13-34/h5-8,13-16,29H,9-12H2,1-4H3,(H2,30,31,32,33,34);4-9,12-13,15-16,29H,10-11,14H2,1-3H3,(H2,30,31,32,33,34);4-9,13-16,29H,10-12H2,1-3H3,(H2,30,31,32,33,34);6-11,14-16H,3-5,12-13H2,1-2H3,(H2,29,30,31,32,33).

What are the key properties of 1-[4-[[2-(3,4-dimethoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-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-(3-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-piperidin-1-ylethane-1,2-dione?

1-[4-[[2-(3,4-dimethoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-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-(3-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-piperidin-1-ylethane-1,2-dione has a molecular weight of 2019.28 g/mol, XLogP of 16.80, 26 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(3,4-dimethoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione;1-[4-[[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(2-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-(3-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-piperidin-1-ylethane-1,2-dione is sourced from PubChem (CID 158109735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).