methyl 3-[6-fluoro-3-[4-[(1-methylpiperidine-4-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate

C28H32FN5O5 — CID 15951715

About methyl 3-[6-fluoro-3-[4-[(1-methylpiperidine-4-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate

methyl 3-[6-fluoro-3-[4-[(1-methylpiperidine-4-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (PubChem CID 15951715) has the molecular formula C28H32FN5O5 and a molecular weight of 537.59 g/mol. Its IUPAC name is methyl 3-[6-fluoro-3-[4-[(1-methylpiperidine-4-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[6-fluoro-3-[4-[(1-methylpiperidine-4-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
• PubChem CID: 15951715
• Molecular Formula: C28H32FN5O5
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.24
• IUPAC Name: methyl 3-[6-fluoro-3-[4-[(1-methylpiperidine-4-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
• SMILES: COC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)C4CCN(C)CC4)CC3)c(=O)c3cc(F)cnc32)c1
• InChI: InChI=1S/C28H32FN5O5/c1-32-12-10-17(11-13-32)25(35)31-20-6-8-21(9-7-20)34-26(36)23-15-19(29)16-30-24(23)33(28(34)38)22-5-3-4-18(14-22)27(37)39-2/h3-5,14-17,20-21H,6-13H2,1-2H3,(H,31,35)
• InChIKey: YKNPDCIFRANAAS-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 115.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-fluoro-3-[4-[(1-methylpiperidine-4-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?

The IUPAC name of methyl 3-[6-fluoro-3-[4-[(1-methylpiperidine-4-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (CID 15951715) is methyl 3-[6-fluoro-3-[4-[(1-methylpiperidine-4-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate.

What is the SMILES notation for methyl 3-[6-fluoro-3-[4-[(1-methylpiperidine-4-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?

The canonical SMILES for methyl 3-[6-fluoro-3-[4-[(1-methylpiperidine-4-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is COC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)C4CCN(C)CC4)CC3)c(=O)c3cc(F)cnc32)c1.

What is the InChIKey of methyl 3-[6-fluoro-3-[4-[(1-methylpiperidine-4-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?

The InChIKey is YKNPDCIFRANAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O5/c1-32-12-10-17(11-13-32)25(35)31-20-6-8-21(9-7-20)34-26(36)23-15-19(29)16-30-24(23)33(28(34)38)22-5-3-4-18(14-22)27(37)39-2/h3-5,14-17,20-21H,6-13H2,1-2H3,(H,31,35).

What are the key properties of methyl 3-[6-fluoro-3-[4-[(1-methylpiperidine-4-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?

methyl 3-[6-fluoro-3-[4-[(1-methylpiperidine-4-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate has a molecular weight of 537.59 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-fluoro-3-[4-[(1-methylpiperidine-4-carbonyl)amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is sourced from PubChem (CID 15951715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).