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

C30H29F2N7O5 — CID 146432907

About 1-ethyl-N-[3-fluoro-4-[[3-[(1-methoxy-2-methylpropan-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-[(1-methoxy-2-methylpropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 146432907) has the molecular formula C30H29F2N7O5 and a molecular weight of 605.60 g/mol. Its IUPAC name is 1-ethyl-N-[3-fluoro-4-[[3-[(1-methoxy-2-methylpropan-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-[(1-methoxy-2-methylpropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
• PubChem CID: 146432907
• Molecular Formula: C30H29F2N7O5
• Molecular Weight: 605.60 g/mol
• Exact Mass: 605.22
• IUPAC Name: 1-ethyl-N-[3-fluoro-4-[[3-[(1-methoxy-2-methylpropan-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(NC(C)(C)COC)c34)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C30H29F2N7O5/c1-5-38-15-20(28(41)39(29(38)42)19-9-6-17(31)7-10-19)27(40)34-18-8-11-22(21(32)14-18)44-23-12-13-33-25-24(23)26(37-36-25)35-30(2,3)16-43-4/h6-15H,5,16H2,1-4H3,(H,34,40)(H2,33,35,36,37)
• InChIKey: SFFUGLNNRAAHIM-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 145.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.60
LogP ≤ 5	4.45
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-[(1-methoxy-2-methylpropan-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-[(1-methoxy-2-methylpropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide (CID 146432907) is 1-ethyl-N-[3-fluoro-4-[[3-[(1-methoxy-2-methylpropan-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-[(1-methoxy-2-methylpropan-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-[(1-methoxy-2-methylpropan-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(NC(C)(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-[(1-methoxy-2-methylpropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide?

The InChIKey is SFFUGLNNRAAHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O5/c1-5-38-15-20(28(41)39(29(38)42)19-9-6-17(31)7-10-19)27(40)34-18-8-11-22(21(32)14-18)44-23-12-13-33-25-24(23)26(37-36-25)35-30(2,3)16-43-4/h6-15H,5,16H2,1-4H3,(H,34,40)(H2,33,35,36,37).

What are the key properties of 1-ethyl-N-[3-fluoro-4-[[3-[(1-methoxy-2-methylpropan-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-[(1-methoxy-2-methylpropan-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 605.60 g/mol, XLogP of 4.45, 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-[(1-methoxy-2-methylpropan-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 146432907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).