1-[3-[4-[[6-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]oxy-5-[4-[methyl(pyrimidin-5-yl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol

C48H59ClN12O6 — CID 123607302

About 1-[3-[4-[[6-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]oxy-5-[4-[methyl(pyrimidin-5-yl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[[6-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]oxy-5-[4-[methyl(pyrimidin-5-yl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 123607302) has the molecular formula C48H59ClN12O6 and a molecular weight of 935.53 g/mol. Its IUPAC name is 1-[3-[4-[[6-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]oxy-5-[4-[methyl(pyrimidin-5-yl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-[[6-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]oxy-5-[4-[methyl(pyrimidin-5-yl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 123607302
• Molecular Formula: C48H59ClN12O6
• Molecular Weight: 935.53 g/mol
• Exact Mass: 934.44
• IUPAC Name: 1-[3-[4-[[6-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]oxy-5-[4-[methyl(pyrimidin-5-yl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cc(Cl)cc(-c2cc(NC3CCOC(Oc4cc(OCC(O)CNC)cc(-c5cc(N(C)c6cncnc6)c6cnn(C(C)C)c6n5)c4)C3)c3cnn(C(C)C)c3n2)c1
• InChI: InChI=1S/C48H59ClN12O6/c1-28(2)60-47-40(23-54-60)44(17-42(57-47)30-10-32(49)14-37(11-30)65-25-35(62)21-50-5)56-33-8-9-64-46(15-33)67-39-13-31(12-38(16-39)66-26-36(63)22-51-6)43-18-45(59(7)34-19-52-27-53-20-34)41-24-55-61(29(3)4)48(41)58-43/h10-14,16-20,23-24,27-29,33,35-36,46,50-51,62-63H,8-9,15,21-22,25-26H2,1-7H3,(H,56,57)
• InChIKey: XDZFEQOWKUJKGL-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 203.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.53
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[6-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]oxy-5-[4-[methyl(pyrimidin-5-yl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[3-[4-[[6-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]oxy-5-[4-[methyl(pyrimidin-5-yl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 123607302) is 1-[3-[4-[[6-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]oxy-5-[4-[methyl(pyrimidin-5-yl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[3-[4-[[6-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]oxy-5-[4-[methyl(pyrimidin-5-yl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-[4-[[6-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]oxy-5-[4-[methyl(pyrimidin-5-yl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2cc(NC3CCOC(Oc4cc(OCC(O)CNC)cc(-c5cc(N(C)c6cncnc6)c6cnn(C(C)C)c6n5)c4)C3)c3cnn(C(C)C)c3n2)c1.

What is the InChIKey of 1-[3-[4-[[6-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]oxy-5-[4-[methyl(pyrimidin-5-yl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is XDZFEQOWKUJKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59ClN12O6/c1-28(2)60-47-40(23-54-60)44(17-42(57-47)30-10-32(49)14-37(11-30)65-25-35(62)21-50-5)56-33-8-9-64-46(15-33)67-39-13-31(12-38(16-39)66-26-36(63)22-51-6)43-18-45(59(7)34-19-52-27-53-20-34)41-24-55-61(29(3)4)48(41)58-43/h10-14,16-20,23-24,27-29,33,35-36,46,50-51,62-63H,8-9,15,21-22,25-26H2,1-7H3,(H,56,57).

What are the key properties of 1-[3-[4-[[6-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]oxy-5-[4-[methyl(pyrimidin-5-yl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[3-[4-[[6-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]oxy-5-[4-[methyl(pyrimidin-5-yl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 935.53 g/mol, XLogP of 6.80, 20 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[[6-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]oxy-5-[4-[methyl(pyrimidin-5-yl)amino]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 123607302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).