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

C52H59N11O7S — CID 123955744

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

3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]amino]propanenitrile (PubChem CID 123955744) has the molecular formula C52H59N11O7S and a molecular weight of 982.18 g/mol. Its IUPAC name is 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]amino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]amino]propanenitrile
• PubChem CID: 123955744
• Molecular Formula: C52H59N11O7S
• Molecular Weight: 982.18 g/mol
• Exact Mass: 981.43
• IUPAC Name: 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]amino]propanenitrile
• SMILES: CNCC(O)COc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)cc(N(CCC#N)CC3CC(N(C)c4cc(-c5cnc6[nH]ccc6c5)nc(-c5cccc(OCC(O)CNC)c5)n4)CCO3)n2)c1
• InChI: InChI=1S/C52H59N11O7S/c1-54-29-40(64)32-69-42-10-5-8-35(23-42)51-59-47(38-22-37-16-19-56-50(37)57-28-38)26-48(60-51)62(3)39-17-21-68-44(25-39)31-63(20-7-18-53)49-27-46(34-12-14-45(15-13-34)71(4,66)67)58-52(61-49)36-9-6-11-43(24-36)70-33-41(65)30-55-2/h5-6,8-16,19,22-24,26-28,39-41,44,54-55,64-65H,7,17,20-21,25,29-33H2,1-4H3,(H,56,57)
• InChIKey: MFMNAUMAJRNCBQ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 236.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.18
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]amino]propanenitrile (CID 123955744) is 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]amino]propanenitrile.

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

The canonical SMILES for 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]amino]propanenitrile is CNCC(O)COc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)cc(N(CCC#N)CC3CC(N(C)c4cc(-c5cnc6[nH]ccc6c5)nc(-c5cccc(OCC(O)CNC)c5)n4)CCO3)n2)c1.

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

The InChIKey is MFMNAUMAJRNCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59N11O7S/c1-54-29-40(64)32-69-42-10-5-8-35(23-42)51-59-47(38-22-37-16-19-56-50(37)57-28-38)26-48(60-51)62(3)39-17-21-68-44(25-39)31-63(20-7-18-53)49-27-46(34-12-14-45(15-13-34)71(4,66)67)58-52(61-49)36-9-6-11-43(24-36)70-33-41(65)30-55-2/h5-6,8-16,19,22-24,26-28,39-41,44,54-55,64-65H,7,17,20-21,25,29-33H2,1-4H3,(H,56,57).

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

3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]amino]propanenitrile has a molecular weight of 982.18 g/mol, XLogP of 5.54, 22 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]-[[4-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]-methylamino]oxan-2-yl]methyl]amino]propanenitrile is sourced from PubChem (CID 123955744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).