N-[3-fluoro-4-[[6-(2-morpholin-4-ylacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

C32H31F2N7O6 — CID 164611536

About N-[3-fluoro-4-[[6-(2-morpholin-4-ylacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

N-[3-fluoro-4-[[6-(2-morpholin-4-ylacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 164611536) has the molecular formula C32H31F2N7O6 and a molecular weight of 647.64 g/mol. Its IUPAC name is N-[3-fluoro-4-[[6-(2-morpholin-4-ylacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[[6-(2-morpholin-4-ylacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
• PubChem CID: 164611536
• Molecular Formula: C32H31F2N7O6
• Molecular Weight: 647.64 g/mol
• Exact Mass: 647.23
• IUPAC Name: N-[3-fluoro-4-[[6-(2-morpholin-4-ylacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
• SMILES: CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(C(=O)CN3CCOCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C32H31F2N7O6/c1-19(2)40-15-24(31(44)41(32(40)45)22-6-3-20(33)4-7-22)29(43)37-21-5-8-27(25(34)13-21)47-30-23-14-39(16-26(23)35-18-36-30)28(42)17-38-9-11-46-12-10-38/h3-8,13,15,18-19H,9-12,14,16-17H2,1-2H3,(H,37,43)
• InChIKey: VTXUNTHLMBMYAD-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 140.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.64
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[6-(2-morpholin-4-ylacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The IUPAC name of N-[3-fluoro-4-[[6-(2-morpholin-4-ylacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (CID 164611536) is N-[3-fluoro-4-[[6-(2-morpholin-4-ylacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[[6-(2-morpholin-4-ylacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[[6-(2-morpholin-4-ylacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(C(=O)CN3CCOCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O.

What is the InChIKey of N-[3-fluoro-4-[[6-(2-morpholin-4-ylacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The InChIKey is VTXUNTHLMBMYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O6/c1-19(2)40-15-24(31(44)41(32(40)45)22-6-3-20(33)4-7-22)29(43)37-21-5-8-27(25(34)13-21)47-30-23-14-39(16-26(23)35-18-36-30)28(42)17-38-9-11-46-12-10-38/h3-8,13,15,18-19H,9-12,14,16-17H2,1-2H3,(H,37,43).

What are the key properties of N-[3-fluoro-4-[[6-(2-morpholin-4-ylacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

N-[3-fluoro-4-[[6-(2-morpholin-4-ylacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 647.64 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[6-(2-morpholin-4-ylacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 164611536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).