N-[4-[6-fluoro-1-(3-methylsulfanylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]benzamide

C27H25FN4O3S — CID 15952877

About N-[4-[6-fluoro-1-(3-methylsulfanylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]benzamide

N-[4-[6-fluoro-1-(3-methylsulfanylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]benzamide (PubChem CID 15952877) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[4-[6-fluoro-1-(3-methylsulfanylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[6-fluoro-1-(3-methylsulfanylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]benzamide
• PubChem CID: 15952877
• Molecular Formula: C27H25FN4O3S
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.16
• IUPAC Name: N-[4-[6-fluoro-1-(3-methylsulfanylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]benzamide
• SMILES: CSc1cccc(-n2c(=O)n(C3CCC(NC(=O)c4ccccc4)CC3)c(=O)c3cc(F)cnc32)c1
• InChI: InChI=1S/C27H25FN4O3S/c1-36-22-9-5-8-21(15-22)31-24-23(14-18(28)16-29-24)26(34)32(27(31)35)20-12-10-19(11-13-20)30-25(33)17-6-3-2-4-7-17/h2-9,14-16,19-20H,10-13H2,1H3,(H,30,33)
• InChIKey: KBPSNNZNFCGJEU-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 85.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-fluoro-1-(3-methylsulfanylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]benzamide?

The IUPAC name of N-[4-[6-fluoro-1-(3-methylsulfanylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]benzamide (CID 15952877) is N-[4-[6-fluoro-1-(3-methylsulfanylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]benzamide.

What is the SMILES notation for N-[4-[6-fluoro-1-(3-methylsulfanylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]benzamide?

The canonical SMILES for N-[4-[6-fluoro-1-(3-methylsulfanylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]benzamide is CSc1cccc(-n2c(=O)n(C3CCC(NC(=O)c4ccccc4)CC3)c(=O)c3cc(F)cnc32)c1.

What is the InChIKey of N-[4-[6-fluoro-1-(3-methylsulfanylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]benzamide?

The InChIKey is KBPSNNZNFCGJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c1-36-22-9-5-8-21(15-22)31-24-23(14-18(28)16-29-24)26(34)32(27(31)35)20-12-10-19(11-13-20)30-25(33)17-6-3-2-4-7-17/h2-9,14-16,19-20H,10-13H2,1H3,(H,30,33).

What are the key properties of N-[4-[6-fluoro-1-(3-methylsulfanylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]benzamide?

N-[4-[6-fluoro-1-(3-methylsulfanylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]benzamide has a molecular weight of 504.59 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-fluoro-1-(3-methylsulfanylphenyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]benzamide is sourced from PubChem (CID 15952877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).