1-[3-[[6-[5-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]-2-methoxy-4-pyridinyl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C55H66N10O9 — CID 138620340

About 1-[3-[[6-[5-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]-2-methoxy-4-pyridinyl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[6-[5-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]-2-methoxy-4-pyridinyl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 138620340) has the molecular formula C55H66N10O9 and a molecular weight of 1011.19 g/mol. Its IUPAC name is 1-[3-[[6-[5-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]-2-methoxy-4-pyridinyl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[6-[5-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]-2-methoxy-4-pyridinyl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
• PubChem CID: 138620340
• Molecular Formula: C55H66N10O9
• Molecular Weight: 1011.19 g/mol
• Exact Mass: 1010.50
• IUPAC Name: 1-[3-[[6-[5-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]-2-methoxy-4-pyridinyl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
• SMILES: CNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3cc(OC)ncc3C3CC(N(C)c4cc(-c5ccc6c(c5)OCCO6)nc(-c5cccc(OCC(O)CNC)c5)n4)CCO3)n2)c1
• InChI: InChI=1S/C55H66N10O9/c1-56-30-39(66)33-73-41-11-5-9-36(23-41)54-61-46(28-50(62-54)58-17-8-19-65-18-7-13-53(65)68)43-27-52(69-4)59-32-44(43)48-26-38(16-20-70-48)64(3)51-29-45(35-14-15-47-49(25-35)72-22-21-71-47)60-55(63-51)37-10-6-12-42(24-37)74-34-40(67)31-57-2/h5-6,9-12,14-15,23-25,27-29,32,38-40,48,56-57,66-67H,7-8,13,16-22,26,30-31,33-34H2,1-4H3,(H,58,61,62)
• InChIKey: AKLDZOUCOPTCTB-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 219.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.19
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[5-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]-2-methoxy-4-pyridinyl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[[6-[5-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]-2-methoxy-4-pyridinyl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 138620340) is 1-[3-[[6-[5-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]-2-methoxy-4-pyridinyl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[[6-[5-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]-2-methoxy-4-pyridinyl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[[6-[5-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]-2-methoxy-4-pyridinyl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is CNCC(O)COc1cccc(-c2nc(NCCCN3CCCC3=O)cc(-c3cc(OC)ncc3C3CC(N(C)c4cc(-c5ccc6c(c5)OCCO6)nc(-c5cccc(OCC(O)CNC)c5)n4)CCO3)n2)c1.

What is the InChIKey of 1-[3-[[6-[5-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]-2-methoxy-4-pyridinyl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

The InChIKey is AKLDZOUCOPTCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H66N10O9/c1-56-30-39(66)33-73-41-11-5-9-36(23-41)54-61-46(28-50(62-54)58-17-8-19-65-18-7-13-53(65)68)43-27-52(69-4)59-32-44(43)48-26-38(16-20-70-48)64(3)51-29-45(35-14-15-47-49(25-35)72-22-21-71-47)60-55(63-51)37-10-6-12-42(24-37)74-34-40(67)31-57-2/h5-6,9-12,14-15,23-25,27-29,32,38-40,48,56-57,66-67H,7-8,13,16-22,26,30-31,33-34H2,1-4H3,(H,58,61,62).

What are the key properties of 1-[3-[[6-[5-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]-2-methoxy-4-pyridinyl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?

1-[3-[[6-[5-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]-2-methoxy-4-pyridinyl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 1011.19 g/mol, XLogP of 5.81, 23 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[6-[5-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-methylamino]oxan-2-yl]-2-methoxy-4-pyridinyl]-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 138620340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).