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

C27H30FN5O5 — CID 15952771

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

methyl 3-[6-fluoro-3-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (PubChem CID 15952771) has the molecular formula C27H30FN5O5 and a molecular weight of 523.57 g/mol. Its IUPAC name is methyl 3-[6-fluoro-3-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[6-fluoro-3-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
• PubChem CID: 15952771
• Molecular Formula: C27H30FN5O5
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.22
• IUPAC Name: methyl 3-[6-fluoro-3-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
• SMILES: COC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)[C@@H]4CCCN4C)CC3)c(=O)c3cc(F)cnc32)c1
• InChI: InChI=1S/C27H30FN5O5/c1-31-12-4-7-22(31)24(34)30-18-8-10-19(11-9-18)33-25(35)21-14-17(28)15-29-23(21)32(27(33)37)20-6-3-5-16(13-20)26(36)38-2/h3,5-6,13-15,18-19,22H,4,7-12H2,1-2H3,(H,30,34)/t18?,19?,22-/m0/s1
• InChIKey: DNOUWDHMZKLNGP-AJTFCVKESA-N
• XLogP: 2.17
• TPSA: 115.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	2.17
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-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?

The IUPAC name of methyl 3-[6-fluoro-3-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (CID 15952771) is methyl 3-[6-fluoro-3-[4-[[(2S)-1-methylpyrrolidine-2-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-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?

The canonical SMILES for methyl 3-[6-fluoro-3-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is COC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)[C@@H]4CCCN4C)CC3)c(=O)c3cc(F)cnc32)c1.

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

The InChIKey is DNOUWDHMZKLNGP-AJTFCVKESA-N. The full InChI is InChI=1S/C27H30FN5O5/c1-31-12-4-7-22(31)24(34)30-18-8-10-19(11-9-18)33-25(35)21-14-17(28)15-29-23(21)32(27(33)37)20-6-3-5-16(13-20)26(36)38-2/h3,5-6,13-15,18-19,22H,4,7-12H2,1-2H3,(H,30,34)/t18?,19?,22-/m0/s1.

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

methyl 3-[6-fluoro-3-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate has a molecular weight of 523.57 g/mol, XLogP of 2.17, 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-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is sourced from PubChem (CID 15952771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).