1-[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;1-[4-[[2-(5-chloro-2-fluorophenyl)-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)-6-methyl-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-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione

C₁₀₆H₁₀₆Cl₂F₃N₂₇O₁₀ — CID 158820920

About 1-[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;1-[4-[[2-(5-chloro-2-fluorophenyl)-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)-6-methyl-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-methoxyphenyl)-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-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;1-[4-[[2-(5-chloro-2-fluorophenyl)-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)-6-methyl-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-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione (PubChem CID 158820920) has the molecular formula C₁₀₆H₁₀₆Cl₂F₃N₂₇O₁₀ and a molecular weight of 2046.09 g/mol. Its IUPAC name is 1-[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;1-[4-[[2-(5-chloro-2-fluorophenyl)-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)-6-methyl-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-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;1-[4-[[2-(5-chloro-2-fluorophenyl)-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)-6-methyl-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-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione
• PubChem CID: 158820920
• Molecular Formula: C₁₀₆H₁₀₆Cl₂F₃N₂₇O₁₀
• Molecular Weight: 2046.09 g/mol
• Exact Mass: 2043.79
• IUPAC Name: 1-[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;1-[4-[[2-(5-chloro-2-fluorophenyl)-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)-6-methyl-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-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione
• SMILES: CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccnc2[nH]cc(C(=O)C(=O)N3CCNCC3)c12.CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccnc2[nH]cc(C(=O)C(=O)N3CCOCC3)c12.COc1ccc(-c2ncc(C(C)C)c(Nc3ccnc4[nH]cc(C(=O)C(=O)N5CCNCC5)c34)n2)cc1.Cc1nc(-c2ccc(F)cc2)nc(Nc2ccnc3[nH]cc(C(=O)C(=O)N4CCNCC4)c23)c1C(C)C
• InChI: InChI=1S/C27H28FN7O2.C27H29N7O3.C26H25ClFN7O2.C26H24ClFN6O3/c1-15(2)21-16(3)32-24(17-4-6-18(28)7-5-17)34-26(21)33-20-8-9-30-25-22(20)19(14-31-25)23(36)27(37)35-12-10-29-11-13-35;1-16(2)19-14-30-24(17-4-6-18(37-3)7-5-17)33-25(19)32-21-8-9-29-26-22(21)20(15-31-26)23(35)27(36)34-12-10-28-11-13-34;1-14(2)17-12-31-23(16-11-15(27)3-4-19(16)28)34-24(17)33-20-5-6-30-25-21(20)18(13-32-25)22(36)26(37)35-9-7-29-8-10-35;1-14(2)17-12-30-23(16-11-15(27)3-4-19(16)28)33-24(17)32-20-5-6-29-25-21(20)18(13-31-25)22(35)26(36)34-7-9-37-10-8-34/h4-9,14-15,29H,10-13H2,1-3H3,(H2,30,31,32,33,34);4-9,14-16,28H,10-13H2,1-3H3,(H2,29,30,31,32,33);3-6,11-14,29H,7-10H2,1-2H3,(H2,30,31,32,33,34);3-6,11-14H,7-10H2,1-2H3,(H2,29,30,31,32,33)
• InChIKey: IVVYWHDAOUJWOD-UHFFFAOYSA-N
• XLogP: 16.47
• TPSA: 470.03 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2046.09
LogP ≤ 5	16.47
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-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;1-[4-[[2-(5-chloro-2-fluorophenyl)-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)-6-methyl-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-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione?

The IUPAC name of 1-[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;1-[4-[[2-(5-chloro-2-fluorophenyl)-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)-6-methyl-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-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione (CID 158820920) is 1-[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;1-[4-[[2-(5-chloro-2-fluorophenyl)-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)-6-methyl-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-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione.

What is the SMILES notation for 1-[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;1-[4-[[2-(5-chloro-2-fluorophenyl)-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)-6-methyl-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-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione?

The canonical SMILES for 1-[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;1-[4-[[2-(5-chloro-2-fluorophenyl)-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)-6-methyl-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-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione is CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccnc2[nH]cc(C(=O)C(=O)N3CCNCC3)c12.CC(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccnc2[nH]cc(C(=O)C(=O)N3CCOCC3)c12.COc1ccc(-c2ncc(C(C)C)c(Nc3ccnc4[nH]cc(C(=O)C(=O)N5CCNCC5)c34)n2)cc1.Cc1nc(-c2ccc(F)cc2)nc(Nc2ccnc3[nH]cc(C(=O)C(=O)N4CCNCC4)c23)c1C(C)C.

What is the InChIKey of 1-[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;1-[4-[[2-(5-chloro-2-fluorophenyl)-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)-6-methyl-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-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione?

The InChIKey is IVVYWHDAOUJWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2.C27H29N7O3.C26H25ClFN7O2.C26H24ClFN6O3/c1-15(2)21-16(3)32-24(17-4-6-18(28)7-5-17)34-26(21)33-20-8-9-30-25-22(20)19(14-31-25)23(36)27(37)35-12-10-29-11-13-35;1-16(2)19-14-30-24(17-4-6-18(37-3)7-5-17)33-25(19)32-21-8-9-29-26-22(21)20(15-31-26)23(35)27(36)34-12-10-28-11-13-34;1-14(2)17-12-31-23(16-11-15(27)3-4-19(16)28)34-24(17)33-20-5-6-30-25-21(20)18(13-32-25)22(36)26(37)35-9-7-29-8-10-35;1-14(2)17-12-30-23(16-11-15(27)3-4-19(16)28)33-24(17)32-20-5-6-29-25-21(20)18(13-31-25)22(35)26(36)34-7-9-37-10-8-34/h4-9,14-15,29H,10-13H2,1-3H3,(H2,30,31,32,33,34);4-9,14-16,28H,10-13H2,1-3H3,(H2,29,30,31,32,33);3-6,11-14,29H,7-10H2,1-2H3,(H2,30,31,32,33,34);3-6,11-14H,7-10H2,1-2H3,(H2,29,30,31,32,33).

What are the key properties of 1-[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;1-[4-[[2-(5-chloro-2-fluorophenyl)-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)-6-methyl-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-methoxyphenyl)-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-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;1-[4-[[2-(5-chloro-2-fluorophenyl)-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)-6-methyl-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-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione has a molecular weight of 2046.09 g/mol, XLogP of 16.47, 25 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-morpholin-4-ylethane-1,2-dione;1-[4-[[2-(5-chloro-2-fluorophenyl)-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)-6-methyl-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-methoxyphenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione is sourced from PubChem (CID 158820920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158820920 — identifiers, structure, computed properties (public domain)

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