1-ethyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide

C29H27F2N7O5 — CID 146432515

About 1-ethyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide

1-ethyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 146432515) has the molecular formula C29H27F2N7O5 and a molecular weight of 591.58 g/mol. Its IUPAC name is 1-ethyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
• PubChem CID: 146432515
• Molecular Formula: C29H27F2N7O5
• Molecular Weight: 591.58 g/mol
• Exact Mass: 591.20
• IUPAC Name: 1-ethyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
• SMILES: CCn1cc(C(=O)Nc2ccc(Oc3ccnc4[nH]nc(N[C@@H](C)COC)c34)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C29H27F2N7O5/c1-4-37-14-20(28(40)38(29(37)41)19-8-5-17(30)6-9-19)27(39)34-18-7-10-22(21(31)13-18)43-23-11-12-32-25-24(23)26(36-35-25)33-16(2)15-42-3/h5-14,16H,4,15H2,1-3H3,(H,34,39)(H2,32,33,35,36)/t16-/m0/s1
• InChIKey: HILCAESKDJTLRO-INIZCTEOSA-N
• XLogP: 4.06
• TPSA: 145.16 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	591.58
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide?

The IUPAC name of 1-ethyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide (CID 146432515) is 1-ethyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide.

What is the SMILES notation for 1-ethyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide?

The canonical SMILES for 1-ethyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide is CCn1cc(C(=O)Nc2ccc(Oc3ccnc4[nH]nc(N[C@@H](C)COC)c34)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O.

What is the InChIKey of 1-ethyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide?

The InChIKey is HILCAESKDJTLRO-INIZCTEOSA-N. The full InChI is InChI=1S/C29H27F2N7O5/c1-4-37-14-20(28(40)38(29(37)41)19-8-5-17(30)6-9-19)27(39)34-18-7-10-22(21(31)13-18)43-23-11-12-32-25-24(23)26(36-35-25)33-16(2)15-42-3/h5-14,16H,4,15H2,1-3H3,(H,34,39)(H2,32,33,35,36)/t16-/m0/s1.

What are the key properties of 1-ethyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide?

1-ethyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 591.58 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 146432515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).