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

C52H61N11O6 — CID 123251554

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

1-[3-[2-[2-[[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-2-pyridin-4-ylpyrimidin-4-yl]-(oxan-4-yl)amino]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 123251554) has the molecular formula C52H61N11O6 and a molecular weight of 936.13 g/mol. Its IUPAC name is 1-[3-[2-[2-[[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-2-pyridin-4-ylpyrimidin-4-yl]-(oxan-4-yl)amino]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[2-[2-[[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-2-pyridin-4-ylpyrimidin-4-yl]-(oxan-4-yl)amino]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 123251554
• Molecular Formula: C52H61N11O6
• Molecular Weight: 936.13 g/mol
• Exact Mass: 935.48
• IUPAC Name: 1-[3-[2-[2-[[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-2-pyridin-4-ylpyrimidin-4-yl]-(oxan-4-yl)amino]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2cc(N(C)C3CCOCC3)nc(-c3cnc4[nH]c(CN(c5cc(-c6cccc(OCC(O)CNC)c6)nc(-c6ccncc6)n5)C5CCOCC5)cc4c3)n2)c1
• InChI: InChI=1S/C52H61N11O6/c1-53-29-42(64)32-68-44-8-4-6-35(24-44)46-26-48(62(3)40-12-18-66-19-13-40)60-52(59-46)38-22-37-23-39(57-50(37)56-28-38)31-63(41-14-20-67-21-15-41)49-27-47(58-51(61-49)34-10-16-55-17-11-34)36-7-5-9-45(25-36)69-33-43(65)30-54-2/h4-11,16-17,22-28,40-43,53-54,64-65H,12-15,18-21,29-33H2,1-3H3,(H,56,57)
• InChIKey: NZSMXUXPKHOZFU-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 201.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.13
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 1-[3-[2-[2-[[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-2-pyridin-4-ylpyrimidin-4-yl]-(oxan-4-yl)amino]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 123251554) is 1-[3-[2-[2-[[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-2-pyridin-4-ylpyrimidin-4-yl]-(oxan-4-yl)amino]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol.

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

The canonical SMILES for 1-[3-[2-[2-[[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-2-pyridin-4-ylpyrimidin-4-yl]-(oxan-4-yl)amino]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2cc(N(C)C3CCOCC3)nc(-c3cnc4[nH]c(CN(c5cc(-c6cccc(OCC(O)CNC)c6)nc(-c6ccncc6)n5)C5CCOCC5)cc4c3)n2)c1.

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

The InChIKey is NZSMXUXPKHOZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61N11O6/c1-53-29-42(64)32-68-44-8-4-6-35(24-44)46-26-48(62(3)40-12-18-66-19-13-40)60-52(59-46)38-22-37-23-39(57-50(37)56-28-38)31-63(41-14-20-67-21-15-41)49-27-47(58-51(61-49)34-10-16-55-17-11-34)36-7-5-9-45(25-36)69-33-43(65)30-54-2/h4-11,16-17,22-28,40-43,53-54,64-65H,12-15,18-21,29-33H2,1-3H3,(H,56,57).

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

1-[3-[2-[2-[[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-2-pyridin-4-ylpyrimidin-4-yl]-(oxan-4-yl)amino]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 936.13 g/mol, XLogP of 5.92, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[2-[[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-2-pyridin-4-ylpyrimidin-4-yl]-(oxan-4-yl)amino]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 123251554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).