2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

C25H25F6N7O2 — CID 57398639

About 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one

2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (PubChem CID 57398639) has the molecular formula C25H25F6N7O2 and a molecular weight of 569.51 g/mol. Its IUPAC name is 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 57398639
• Molecular Formula: C25H25F6N7O2
• Molecular Weight: 569.51 g/mol
• Exact Mass: 569.20
• IUPAC Name: 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one
• SMILES: CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4CC(F)(F)F)CCNC5=O)n3)c2)CC1
• InChI: InChI=1S/C25H25F6N7O2/c1-36-8-10-37(11-9-36)15-2-3-21(40-25(29,30)31)18(12-15)35-23-33-6-4-17(34-23)20-13-16-19(5-7-32-22(16)39)38(20)14-24(26,27)28/h2-4,6,12-13H,5,7-11,14H2,1H3,(H,32,39)(H,33,34,35)
• InChIKey: WAQLLQUEYANORM-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.51
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one (CID 57398639) is 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4CC(F)(F)F)CCNC5=O)n3)c2)CC1.

What is the InChIKey of 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?

The InChIKey is WAQLLQUEYANORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N7O2/c1-36-8-10-37(11-9-36)15-2-3-21(40-25(29,30)31)18(12-15)35-23-33-6-4-17(34-23)20-13-16-19(5-7-32-22(16)39)38(20)14-24(26,27)28/h2-4,6,12-13H,5,7-11,14H2,1H3,(H,32,39)(H,33,34,35).

What are the key properties of 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one?

2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one has a molecular weight of 569.51 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 57398639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).