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

C51H68N10O6 — CID 123237082

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

1-[4-[4-[[3-cyclopropyl-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]-3-(3-methyl-4-morpholin-4-yl-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 123237082) has the molecular formula C51H68N10O6 and a molecular weight of 917.17 g/mol. Its IUPAC name is 1-[4-[4-[[3-cyclopropyl-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]-3-(3-methyl-4-morpholin-4-yl-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[4-[[3-cyclopropyl-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]-3-(3-methyl-4-morpholin-4-yl-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 123237082
• Molecular Formula: C51H68N10O6
• Molecular Weight: 917.17 g/mol
• Exact Mass: 916.53
• IUPAC Name: 1-[4-[4-[[3-cyclopropyl-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]-3-(3-methyl-4-morpholin-4-yl-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2cc(NC3CCOC(c4ccc(OCC(O)CNC)cc4-c4cc(N5CCOCC5)c5c(C)nn(C(C)C)c5n4)C3)c3c(C4CC4)nn(C(C)C)c3n2)c1
• InChI: InChI=1S/C51H68N10O6/c1-30(2)60-50-47(32(5)57-60)45(59-16-19-64-20-17-59)25-43(56-50)41-23-39(67-29-37(63)27-53-7)13-14-40(41)46-22-35(15-18-65-46)54-44-24-42(34-9-8-10-38(21-34)66-28-36(62)26-52-6)55-51-48(44)49(33-11-12-33)58-61(51)31(3)4/h8-10,13-14,21,23-25,30-31,33,35-37,46,52-53,62-63H,11-12,15-20,22,26-29H2,1-7H3,(H,54,55)
• InChIKey: FATWTKDDYKYXEP-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 178.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.17
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[[3-cyclopropyl-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]-3-(3-methyl-4-morpholin-4-yl-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-3-(methylamino)propan-2-ol (CID 123237082) is 1-[4-[4-[[3-cyclopropyl-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]-3-(3-methyl-4-morpholin-4-yl-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-3-(methylamino)propan-2-ol.

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

The canonical SMILES for 1-[4-[4-[[3-cyclopropyl-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]-3-(3-methyl-4-morpholin-4-yl-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2cc(NC3CCOC(c4ccc(OCC(O)CNC)cc4-c4cc(N5CCOCC5)c5c(C)nn(C(C)C)c5n4)C3)c3c(C4CC4)nn(C(C)C)c3n2)c1.

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

The InChIKey is FATWTKDDYKYXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H68N10O6/c1-30(2)60-50-47(32(5)57-60)45(59-16-19-64-20-17-59)25-43(56-50)41-23-39(67-29-37(63)27-53-7)13-14-40(41)46-22-35(15-18-65-46)54-44-24-42(34-9-8-10-38(21-34)66-28-36(62)26-52-6)55-51-48(44)49(33-11-12-33)58-61(51)31(3)4/h8-10,13-14,21,23-25,30-31,33,35-37,46,52-53,62-63H,11-12,15-20,22,26-29H2,1-7H3,(H,54,55).

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

1-[4-[4-[[3-cyclopropyl-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]-3-(3-methyl-4-morpholin-4-yl-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 917.17 g/mol, XLogP of 6.94, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[3-cyclopropyl-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]oxan-2-yl]-3-(3-methyl-4-morpholin-4-yl-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 123237082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).