methyl 3-[[3-[7-(2-amino-6-fluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-yl-4-pyridinyl]sulfanyl]propanoate

C25H23F2N5O4S — CID 155448325

About methyl 3-[[3-[7-(2-amino-6-fluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-yl-4-pyridinyl]sulfanyl]propanoate

methyl 3-[[3-[7-(2-amino-6-fluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-yl-4-pyridinyl]sulfanyl]propanoate (PubChem CID 155448325) has the molecular formula C25H23F2N5O4S and a molecular weight of 527.55 g/mol. Its IUPAC name is methyl 3-[[3-[7-(2-amino-6-fluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-yl-4-pyridinyl]sulfanyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[3-[7-(2-amino-6-fluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-yl-4-pyridinyl]sulfanyl]propanoate
• PubChem CID: 155448325
• Molecular Formula: C25H23F2N5O4S
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.14
• IUPAC Name: methyl 3-[[3-[7-(2-amino-6-fluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-yl-4-pyridinyl]sulfanyl]propanoate
• SMILES: COC(=O)CCSc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(-c3c(N)cccc3F)nc21
• InChI: InChI=1S/C25H23F2N5O4S/c1-12(2)20-22(17(7-9-29-20)37-10-8-18(33)36-3)32-23-13(24(34)31-25(32)35)11-15(27)21(30-23)19-14(26)5-4-6-16(19)28/h4-7,9,11-12H,8,10,28H2,1-3H3,(H,31,34,35)
• InChIKey: WCOBKCCTJAKXAT-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 132.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[7-(2-amino-6-fluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-yl-4-pyridinyl]sulfanyl]propanoate?

The IUPAC name of methyl 3-[[3-[7-(2-amino-6-fluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-yl-4-pyridinyl]sulfanyl]propanoate (CID 155448325) is methyl 3-[[3-[7-(2-amino-6-fluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-yl-4-pyridinyl]sulfanyl]propanoate.

What is the SMILES notation for methyl 3-[[3-[7-(2-amino-6-fluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-yl-4-pyridinyl]sulfanyl]propanoate?

The canonical SMILES for methyl 3-[[3-[7-(2-amino-6-fluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-yl-4-pyridinyl]sulfanyl]propanoate is COC(=O)CCSc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(-c3c(N)cccc3F)nc21.

What is the InChIKey of methyl 3-[[3-[7-(2-amino-6-fluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-yl-4-pyridinyl]sulfanyl]propanoate?

The InChIKey is WCOBKCCTJAKXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O4S/c1-12(2)20-22(17(7-9-29-20)37-10-8-18(33)36-3)32-23-13(24(34)31-25(32)35)11-15(27)21(30-23)19-14(26)5-4-6-16(19)28/h4-7,9,11-12H,8,10,28H2,1-3H3,(H,31,34,35).

What are the key properties of methyl 3-[[3-[7-(2-amino-6-fluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-yl-4-pyridinyl]sulfanyl]propanoate?

methyl 3-[[3-[7-(2-amino-6-fluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-yl-4-pyridinyl]sulfanyl]propanoate has a molecular weight of 527.55 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-[7-(2-amino-6-fluorophenyl)-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-2-propan-2-yl-4-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 155448325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).