3-(3,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

C29H26F3N7O5 — CID 146441734

About 3-(3,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

3-(3,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 146441734) has the molecular formula C29H26F3N7O5 and a molecular weight of 609.57 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
• PubChem CID: 146441734
• Molecular Formula: C29H26F3N7O5
• Molecular Weight: 609.57 g/mol
• Exact Mass: 609.19
• IUPAC Name: 3-(3,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
• SMILES: CC(C)n1cc(C(=O)Nc2ccc(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/C29H26F3N7O5/c1-14(2)38-12-18(28(42)39(29(38)43)17-5-6-19(30)20(31)11-17)27(41)35-16-4-7-22(21(32)10-16)44-23-8-9-33-25-24(23)26(37-36-25)34-15(3)13-40/h4-12,14-15,40H,13H2,1-3H3,(H,35,41)(H2,33,34,36,37)/t15-/m0/s1
• InChIKey: MTRKSLOGCHHVKO-HNNXBMFYSA-N
• XLogP: 4.11
• TPSA: 156.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.57
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The IUPAC name of 3-(3,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (CID 146441734) is 3-(3,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The canonical SMILES for 3-(3,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is CC(C)n1cc(C(=O)Nc2ccc(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)-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The InChIKey is MTRKSLOGCHHVKO-HNNXBMFYSA-N. The full InChI is InChI=1S/C29H26F3N7O5/c1-14(2)38-12-18(28(42)39(29(38)43)17-5-6-19(30)20(31)11-17)27(41)35-16-4-7-22(21(32)10-16)44-23-8-9-33-25-24(23)26(37-36-25)34-15(3)13-40/h4-12,14-15,40H,13H2,1-3H3,(H,35,41)(H2,33,34,36,37)/t15-/m0/s1.

What are the key properties of 3-(3,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

3-(3,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 609.57 g/mol, XLogP of 4.11, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 146441734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).