1-[3-[4-[[2-[2-[[2-hydroxy-3-[3-[4-(1H-imidazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propyl]amino]ethyl]pyrimidin-5-yl]-methylamino]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C49H63N13O6 — CID 145048004

About 1-[3-[4-[[2-[2-[[2-hydroxy-3-[3-[4-(1H-imidazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propyl]amino]ethyl]pyrimidin-5-yl]-methylamino]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[[2-[2-[[2-hydroxy-3-[3-[4-(1H-imidazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propyl]amino]ethyl]pyrimidin-5-yl]-methylamino]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 145048004) has the molecular formula C49H63N13O6 and a molecular weight of 930.13 g/mol. Its IUPAC name is 1-[3-[4-[[2-[2-[[2-hydroxy-3-[3-[4-(1H-imidazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propyl]amino]ethyl]pyrimidin-5-yl]-methylamino]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-[[2-[2-[[2-hydroxy-3-[3-[4-(1H-imidazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propyl]amino]ethyl]pyrimidin-5-yl]-methylamino]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 145048004
• Molecular Formula: C49H63N13O6
• Molecular Weight: 930.13 g/mol
• Exact Mass: 929.50
• IUPAC Name: 1-[3-[4-[[2-[2-[[2-hydroxy-3-[3-[4-(1H-imidazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propyl]amino]ethyl]pyrimidin-5-yl]-methylamino]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2nc(N(C)c3cnc(CCNCC(O)COc4cccc(-c5nc(-c6cnc[nH]6)cc(N(C)C6CCOCC6)n5)c4)nc3)cc(N(C)C3CCOCC3)n2)c1
• InChI: InChI=1S/C49H63N13O6/c1-50-27-38(63)30-67-41-10-6-8-34(22-41)49-58-46(61(3)36-14-19-66-20-15-36)24-47(59-49)62(4)37-25-53-44(54-26-37)11-16-51-28-39(64)31-68-40-9-5-7-33(21-40)48-56-42(43-29-52-32-55-43)23-45(57-48)60(2)35-12-17-65-18-13-35/h5-10,21-26,29,32,35-36,38-39,50-51,63-64H,11-20,27-28,30-31H2,1-4H3,(H,52,55)
• InChIKey: UJQGAPCLROVGBW-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 217.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.13
LogP ≤ 5	4.31
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-[4-[[2-[2-[[2-hydroxy-3-[3-[4-(1H-imidazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propyl]amino]ethyl]pyrimidin-5-yl]-methylamino]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[3-[4-[[2-[2-[[2-hydroxy-3-[3-[4-(1H-imidazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propyl]amino]ethyl]pyrimidin-5-yl]-methylamino]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 145048004) is 1-[3-[4-[[2-[2-[[2-hydroxy-3-[3-[4-(1H-imidazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propyl]amino]ethyl]pyrimidin-5-yl]-methylamino]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[3-[4-[[2-[2-[[2-hydroxy-3-[3-[4-(1H-imidazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propyl]amino]ethyl]pyrimidin-5-yl]-methylamino]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-[4-[[2-[2-[[2-hydroxy-3-[3-[4-(1H-imidazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propyl]amino]ethyl]pyrimidin-5-yl]-methylamino]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(N(C)c3cnc(CCNCC(O)COc4cccc(-c5nc(-c6cnc[nH]6)cc(N(C)C6CCOCC6)n5)c4)nc3)cc(N(C)C3CCOCC3)n2)c1.

What is the InChIKey of 1-[3-[4-[[2-[2-[[2-hydroxy-3-[3-[4-(1H-imidazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propyl]amino]ethyl]pyrimidin-5-yl]-methylamino]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is UJQGAPCLROVGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H63N13O6/c1-50-27-38(63)30-67-41-10-6-8-34(22-41)49-58-46(61(3)36-14-19-66-20-15-36)24-47(59-49)62(4)37-25-53-44(54-26-37)11-16-51-28-39(64)31-68-40-9-5-7-33(21-40)48-56-42(43-29-52-32-55-43)23-45(57-48)60(2)35-12-17-65-18-13-35/h5-10,21-26,29,32,35-36,38-39,50-51,63-64H,11-20,27-28,30-31H2,1-4H3,(H,52,55).

What are the key properties of 1-[3-[4-[[2-[2-[[2-hydroxy-3-[3-[4-(1H-imidazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propyl]amino]ethyl]pyrimidin-5-yl]-methylamino]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[3-[4-[[2-[2-[[2-hydroxy-3-[3-[4-(1H-imidazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propyl]amino]ethyl]pyrimidin-5-yl]-methylamino]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 930.13 g/mol, XLogP of 4.31, 22 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[[2-[2-[[2-hydroxy-3-[3-[4-(1H-imidazol-5-yl)-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]propyl]amino]ethyl]pyrimidin-5-yl]-methylamino]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 145048004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).