3-(4-fluorophenyl)-N-[4-[[2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

C33H35FN6O5 — CID 164619237

About 3-(4-fluorophenyl)-N-[4-[[2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

3-(4-fluorophenyl)-N-[4-[[2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 164619237) has the molecular formula C33H35FN6O5 and a molecular weight of 614.68 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[4-[[2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-N-[4-[[2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
• PubChem CID: 164619237
• Molecular Formula: C33H35FN6O5
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.27
• IUPAC Name: 3-(4-fluorophenyl)-N-[4-[[2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
• SMILES: CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)CC4CCN(C)CC4)c3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C33H35FN6O5/c1-21(2)39-20-28(32(43)40(33(39)44)25-8-4-23(34)5-9-25)31(42)36-24-6-10-26(11-7-24)45-27-12-15-35-29(19-27)37-30(41)18-22-13-16-38(3)17-14-22/h4-12,15,19-22H,13-14,16-18H2,1-3H3,(H,36,42)(H,35,37,41)
• InChIKey: LAPPKEKKVUXSCR-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 127.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[4-[[2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The IUPAC name of 3-(4-fluorophenyl)-N-[4-[[2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (CID 164619237) is 3-(4-fluorophenyl)-N-[4-[[2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

What is the SMILES notation for 3-(4-fluorophenyl)-N-[4-[[2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The canonical SMILES for 3-(4-fluorophenyl)-N-[4-[[2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)CC4CCN(C)CC4)c3)cc2)c(=O)n(-c2ccc(F)cc2)c1=O.

What is the InChIKey of 3-(4-fluorophenyl)-N-[4-[[2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The InChIKey is LAPPKEKKVUXSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O5/c1-21(2)39-20-28(32(43)40(33(39)44)25-8-4-23(34)5-9-25)31(42)36-24-6-10-26(11-7-24)45-27-12-15-35-29(19-27)37-30(41)18-22-13-16-38(3)17-14-22/h4-12,15,19-22H,13-14,16-18H2,1-3H3,(H,36,42)(H,35,37,41).

What are the key properties of 3-(4-fluorophenyl)-N-[4-[[2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

3-(4-fluorophenyl)-N-[4-[[2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 614.68 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-N-[4-[[2-[[2-(1-methylpiperidin-4-yl)acetyl]amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 164619237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).