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

C27H28FN7O3 — CID 139340812

About 1-[4-[[2-(4-fluorophenyl)-6-methoxy-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-methoxy-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione (PubChem CID 139340812) has the molecular formula C27H28FN7O3 and a molecular weight of 517.57 g/mol. Its IUPAC name is 1-[4-[[2-(4-fluorophenyl)-6-methoxy-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-(4-fluorophenyl)-6-methoxy-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione
• PubChem CID: 139340812
• Molecular Formula: C27H28FN7O3
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.22
• IUPAC Name: 1-[4-[[2-(4-fluorophenyl)-6-methoxy-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione
• SMILES: COc1nc(-c2ccc(F)cc2)nc(Nc2ccnc3[nH]cc(C(=O)C(=O)N4CCNCC4)c23)c1C(C)C
• InChI: InChI=1S/C27H28FN7O3/c1-15(2)20-25(33-23(34-26(20)38-3)16-4-6-17(28)7-5-16)32-19-8-9-30-24-21(19)18(14-31-24)22(36)27(37)35-12-10-29-11-13-35/h4-9,14-15,29H,10-13H2,1-3H3,(H2,30,31,32,33,34)
• InChIKey: CQAHVAZWSQTTTQ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-6-methoxy-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-(4-fluorophenyl)-6-methoxy-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione (CID 139340812) is 1-[4-[[2-(4-fluorophenyl)-6-methoxy-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-(4-fluorophenyl)-6-methoxy-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-(4-fluorophenyl)-6-methoxy-5-propan-2-ylpyrimidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione is COc1nc(-c2ccc(F)cc2)nc(Nc2ccnc3[nH]cc(C(=O)C(=O)N4CCNCC4)c23)c1C(C)C.

What is the InChIKey of 1-[4-[[2-(4-fluorophenyl)-6-methoxy-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 CQAHVAZWSQTTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O3/c1-15(2)20-25(33-23(34-26(20)38-3)16-4-6-17(28)7-5-16)32-19-8-9-30-24-21(19)18(14-31-24)22(36)27(37)35-12-10-29-11-13-35/h4-9,14-15,29H,10-13H2,1-3H3,(H2,30,31,32,33,34).

What are the key properties of 1-[4-[[2-(4-fluorophenyl)-6-methoxy-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-methoxy-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 517.57 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(4-fluorophenyl)-6-methoxy-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 139340812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).