7-(3,5-difluorophenyl)-5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[4-[3-fluoro-4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-methylbutan-2-yl] dihydrogen phosphate;7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(1-methoxypropan-2-yloxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(2-methoxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate

C136H130F4N18O25P2 — CID 157479796

About 7-(3,5-difluorophenyl)-5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[4-[3-fluoro-4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-methylbutan-2-yl] dihydrogen phosphate;7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(1-methoxypropan-2-yloxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(2-methoxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate

7-(3,5-difluorophenyl)-5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[4-[3-fluoro-4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-methylbutan-2-yl] dihydrogen phosphate;7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(1-methoxypropan-2-yloxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(2-methoxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate (PubChem CID 157479796) has the molecular formula C136H130F4N18O25P2 and a molecular weight of 2554.58 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)-5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[4-[3-fluoro-4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-methylbutan-2-yl] dihydrogen phosphate;7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(1-methoxypropan-2-yloxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(2-methoxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: 7-(3,5-difluorophenyl)-5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[4-[3-fluoro-4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-methylbutan-2-yl] dihydrogen phosphate;7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(1-methoxypropan-2-yloxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(2-methoxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate
• PubChem CID: 157479796
• Molecular Formula: C136H130F4N18O25P2
• Molecular Weight: 2554.58 g/mol
• Exact Mass: 2552.89
• IUPAC Name: 7-(3,5-difluorophenyl)-5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[4-[3-fluoro-4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-methylbutan-2-yl] dihydrogen phosphate;7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(1-methoxypropan-2-yloxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(2-methoxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate
• SMILES: CC(C)(CCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)c(F)c1)OP(=O)(O)O.CC(C)(CCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1)OP(=O)(O)O.CC(C)(O)CCOc1ccc(-c2cn(-c3cccc(F)c3)c3nc[nH]c(=O)c23)cc1.COC(C)COc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1.COCC(C)Oc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1.O=c1[nH]cnc2c1c(-c1ccc(OCC3(CO)COC3)cc1)cn2-c1cc(F)cc(F)c1
• InChI: InChI=1S/C23H19F2N3O4.C23H23FN3O6P.C23H22FN3O3.C23H24N3O6P.2C22H21N3O3/c24-15-5-16(25)7-17(6-15)28-8-19(20-21(28)26-13-27-22(20)30)14-1-3-18(4-2-14)32-12-23(9-29)10-31-11-23;1-23(2,33-34(29,30)31)10-11-32-16-8-9-17(19(24)12-16)18-13-27(15-6-4-3-5-7-15)21-20(18)22(28)26-14-25-21;1-23(2,29)10-11-30-18-8-6-15(7-9-18)19-13-27(17-5-3-4-16(24)12-17)21-20(19)22(28)26-14-25-21;1-23(2,32-33(28,29)30)12-13-31-18-10-8-16(9-11-18)19-14-26(17-6-4-3-5-7-17)21-20(19)22(27)25-15-24-21;1-15(27-2)13-28-18-10-8-16(9-11-18)19-12-25(17-6-4-3-5-7-17)21-20(19)22(26)24-14-23-21;1-15(13-27-2)28-18-10-8-16(9-11-18)19-12-25(17-6-4-3-5-7-17)21-20(19)22(26)24-14-23-21/h1-8,13,29H,9-12H2,(H,26,27,30);3-9,12-14H,10-11H2,1-2H3,(H,25,26,28)(H2,29,30,31);3-9,12-14,29H,10-11H2,1-2H3,(H,25,26,28);3-11,14-15H,12-13H2,1-2H3,(H,24,25,27)(H2,28,29,30);2*3-12,14-15H,13H2,1-2H3,(H,23,24,26)
• InChIKey: BWAMEJUJTBRRPS-UHFFFAOYSA-N
• XLogP: 22.91
• TPSA: 561.13 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 40
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2554.58
LogP ≤ 5	22.91
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-difluorophenyl)-5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[4-[3-fluoro-4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-methylbutan-2-yl] dihydrogen phosphate;7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(1-methoxypropan-2-yloxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(2-methoxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate?

The IUPAC name of 7-(3,5-difluorophenyl)-5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[4-[3-fluoro-4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-methylbutan-2-yl] dihydrogen phosphate;7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(1-methoxypropan-2-yloxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(2-methoxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate (CID 157479796) is 7-(3,5-difluorophenyl)-5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[4-[3-fluoro-4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-methylbutan-2-yl] dihydrogen phosphate;7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(1-methoxypropan-2-yloxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(2-methoxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate.

What is the SMILES notation for 7-(3,5-difluorophenyl)-5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[4-[3-fluoro-4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-methylbutan-2-yl] dihydrogen phosphate;7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(1-methoxypropan-2-yloxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(2-methoxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate?

The canonical SMILES for 7-(3,5-difluorophenyl)-5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[4-[3-fluoro-4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-methylbutan-2-yl] dihydrogen phosphate;7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(1-methoxypropan-2-yloxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(2-methoxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate is CC(C)(CCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)c(F)c1)OP(=O)(O)O.CC(C)(CCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1)OP(=O)(O)O.CC(C)(O)CCOc1ccc(-c2cn(-c3cccc(F)c3)c3nc[nH]c(=O)c23)cc1.COC(C)COc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1.COCC(C)Oc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1.O=c1[nH]cnc2c1c(-c1ccc(OCC3(CO)COC3)cc1)cn2-c1cc(F)cc(F)c1.

What is the InChIKey of 7-(3,5-difluorophenyl)-5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[4-[3-fluoro-4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-methylbutan-2-yl] dihydrogen phosphate;7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(1-methoxypropan-2-yloxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(2-methoxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate?

The InChIKey is BWAMEJUJTBRRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O4.C23H23FN3O6P.C23H22FN3O3.C23H24N3O6P.2C22H21N3O3/c24-15-5-16(25)7-17(6-15)28-8-19(20-21(28)26-13-27-22(20)30)14-1-3-18(4-2-14)32-12-23(9-29)10-31-11-23;1-23(2,33-34(29,30)31)10-11-32-16-8-9-17(19(24)12-16)18-13-27(15-6-4-3-5-7-15)21-20(18)22(28)26-14-25-21;1-23(2,29)10-11-30-18-8-6-15(7-9-18)19-13-27(17-5-3-4-16(24)12-17)21-20(19)22(28)26-14-25-21;1-23(2,32-33(28,29)30)12-13-31-18-10-8-16(9-11-18)19-14-26(17-6-4-3-5-7-17)21-20(19)22(27)25-15-24-21;1-15(27-2)13-28-18-10-8-16(9-11-18)19-12-25(17-6-4-3-5-7-17)21-20(19)22(26)24-14-23-21;1-15(13-27-2)28-18-10-8-16(9-11-18)19-12-25(17-6-4-3-5-7-17)21-20(19)22(26)24-14-23-21/h1-8,13,29H,9-12H2,(H,26,27,30);3-9,12-14H,10-11H2,1-2H3,(H,25,26,28)(H2,29,30,31);3-9,12-14,29H,10-11H2,1-2H3,(H,25,26,28);3-11,14-15H,12-13H2,1-2H3,(H,24,25,27)(H2,28,29,30);2*3-12,14-15H,13H2,1-2H3,(H,23,24,26).

What are the key properties of 7-(3,5-difluorophenyl)-5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[4-[3-fluoro-4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-methylbutan-2-yl] dihydrogen phosphate;7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(1-methoxypropan-2-yloxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(2-methoxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate?

7-(3,5-difluorophenyl)-5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[4-[3-fluoro-4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-methylbutan-2-yl] dihydrogen phosphate;7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(1-methoxypropan-2-yloxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(2-methoxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate has a molecular weight of 2554.58 g/mol, XLogP of 22.91, 40 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,5-difluorophenyl)-5-[4-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[4-[3-fluoro-4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]-2-methylbutan-2-yl] dihydrogen phosphate;7-(3-fluorophenyl)-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(1-methoxypropan-2-yloxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(2-methoxypropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[2-methyl-4-[4-(4-oxo-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-5-yl)phenoxy]butan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 157479796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).