7-[4-[3-[4-[7-(3,5-difluorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-fluorophenyl]-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C47H39F3N6O8 — CID 138555851

About 7-[4-[3-[4-[7-(3,5-difluorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-fluorophenyl]-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-[4-[3-[4-[7-(3,5-difluorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-fluorophenyl]-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 138555851) has the molecular formula C47H39F3N6O8 and a molecular weight of 872.86 g/mol. Its IUPAC name is 7-[4-[3-[4-[7-(3,5-difluorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-fluorophenyl]-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[4-[3-[4-[7-(3,5-difluorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-fluorophenyl]-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 138555851
• Molecular Formula: C47H39F3N6O8
• Molecular Weight: 872.86 g/mol
• Exact Mass: 872.28
• IUPAC Name: 7-[4-[3-[4-[7-(3,5-difluorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-fluorophenyl]-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: CC(C)(O)CCOc1ccc(-c2cn(-c3ccc(C4OC5C(Oc6ccc(-c7cn(-c8cc(F)cc(F)c8)c8nc[nH]c(=O)c78)cc6)COC5C4O)c(F)c3)c3nc[nH]c(=O)c23)cc1
• InChI: InChI=1S/C47H39F3N6O8/c1-47(2,60)13-14-61-30-8-3-24(4-9-30)33-19-55(43-37(33)45(58)53-22-51-43)28-7-12-32(35(50)18-28)40-39(57)42-41(64-40)36(21-62-42)63-31-10-5-25(6-11-31)34-20-56(29-16-26(48)15-27(49)17-29)44-38(34)46(59)54-23-52-44/h3-12,15-20,22-23,36,39-42,57,60H,13-14,21H2,1-2H3,(H,51,53,58)(H,52,54,59)
• InChIKey: OGNZIRUIPDIIQM-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 178.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.86
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-[4-[7-(3,5-difluorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-fluorophenyl]-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 7-[4-[3-[4-[7-(3,5-difluorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-fluorophenyl]-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 138555851) is 7-[4-[3-[4-[7-(3,5-difluorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-fluorophenyl]-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-[4-[3-[4-[7-(3,5-difluorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-fluorophenyl]-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 7-[4-[3-[4-[7-(3,5-difluorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-fluorophenyl]-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is CC(C)(O)CCOc1ccc(-c2cn(-c3ccc(C4OC5C(Oc6ccc(-c7cn(-c8cc(F)cc(F)c8)c8nc[nH]c(=O)c78)cc6)COC5C4O)c(F)c3)c3nc[nH]c(=O)c23)cc1.

What is the InChIKey of 7-[4-[3-[4-[7-(3,5-difluorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-fluorophenyl]-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is OGNZIRUIPDIIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39F3N6O8/c1-47(2,60)13-14-61-30-8-3-24(4-9-30)33-19-55(43-37(33)45(58)53-22-51-43)28-7-12-32(35(50)18-28)40-39(57)42-41(64-40)36(21-62-42)63-31-10-5-25(6-11-31)34-20-56(29-16-26(48)15-27(49)17-29)44-38(34)46(59)54-23-52-44/h3-12,15-20,22-23,36,39-42,57,60H,13-14,21H2,1-2H3,(H,51,53,58)(H,52,54,59).

What are the key properties of 7-[4-[3-[4-[7-(3,5-difluorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-fluorophenyl]-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?

7-[4-[3-[4-[7-(3,5-difluorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-fluorophenyl]-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 872.86 g/mol, XLogP of 6.68, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3-[4-[7-(3,5-difluorophenyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]phenoxy]-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]-3-fluorophenyl]-5-[4-(3-hydroxy-3-methylbutoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 138555851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).