3-(3,4-difluorophenyl)-1-ethyl-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyrimidine-2,4-dione

C29H25F3N6O5 — CID 159966756

About 3-(3,4-difluorophenyl)-1-ethyl-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyrimidine-2,4-dione

3-(3,4-difluorophenyl)-1-ethyl-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyrimidine-2,4-dione (PubChem CID 159966756) has the molecular formula C29H25F3N6O5 and a molecular weight of 594.55 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-ethyl-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(3,4-difluorophenyl)-1-ethyl-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyrimidine-2,4-dione
• PubChem CID: 159966756
• Molecular Formula: C29H25F3N6O5
• Molecular Weight: 594.55 g/mol
• Exact Mass: 594.18
• IUPAC Name: 3-(3,4-difluorophenyl)-1-ethyl-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyrimidine-2,4-dione
• SMILES: CCn1cc(C(=O)Cc2ccc(Oc3ccnc4[nH]nc(N[C@H](C)CO)c34)c(F)c2)c(=O)n(-c2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C29H25F3N6O5/c1-3-37-13-18(28(41)38(29(37)42)17-5-6-19(30)20(31)12-17)22(40)11-16-4-7-23(21(32)10-16)43-24-8-9-33-26-25(24)27(36-35-26)34-15(2)14-39/h4-10,12-13,15,39H,3,11,14H2,1-2H3,(H2,33,34,35,36)/t15-/m1/s1
• InChIKey: OEAMJMQKLSVXEJ-OAHLLOKOSA-N
• XLogP: 3.72
• TPSA: 144.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.55
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-ethyl-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyrimidine-2,4-dione?

The IUPAC name of 3-(3,4-difluorophenyl)-1-ethyl-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyrimidine-2,4-dione (CID 159966756) is 3-(3,4-difluorophenyl)-1-ethyl-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyrimidine-2,4-dione.

What is the SMILES notation for 3-(3,4-difluorophenyl)-1-ethyl-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyrimidine-2,4-dione?

The canonical SMILES for 3-(3,4-difluorophenyl)-1-ethyl-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyrimidine-2,4-dione is CCn1cc(C(=O)Cc2ccc(Oc3ccnc4[nH]nc(N[C@H](C)CO)c34)c(F)c2)c(=O)n(-c2ccc(F)c(F)c2)c1=O.

What is the InChIKey of 3-(3,4-difluorophenyl)-1-ethyl-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyrimidine-2,4-dione?

The InChIKey is OEAMJMQKLSVXEJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C29H25F3N6O5/c1-3-37-13-18(28(41)38(29(37)42)17-5-6-19(30)20(31)12-17)22(40)11-16-4-7-23(21(32)10-16)43-24-8-9-33-26-25(24)27(36-35-26)34-15(2)14-39/h4-10,12-13,15,39H,3,11,14H2,1-2H3,(H2,33,34,35,36)/t15-/m1/s1.

What are the key properties of 3-(3,4-difluorophenyl)-1-ethyl-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyrimidine-2,4-dione?

3-(3,4-difluorophenyl)-1-ethyl-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 594.55 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-difluorophenyl)-1-ethyl-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 159966756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).