[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]phosphonic acid

C24H24ClFN5O6PS — CID 67286616

About [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]phosphonic acid

[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]phosphonic acid (PubChem CID 67286616) has the molecular formula C24H24ClFN5O6PS and a molecular weight of 595.98 g/mol. Its IUPAC name is [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]phosphonic acid.

Molecular Properties

• Compound Name: [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]phosphonic acid
• PubChem CID: 67286616
• Molecular Formula: C24H24ClFN5O6PS
• Molecular Weight: 595.98 g/mol
• Exact Mass: 595.09
• IUPAC Name: [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]phosphonic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCC(O)(P(=O)(O)O)C4)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C24H24ClFN5O6PS/c1-14-4-6-17(7-5-14)39(36,37)31-13-19(18-9-15(25)11-28-23(18)31)21-27-12-20(26)22(30-21)29-16-3-2-8-24(32,10-16)38(33,34)35/h4-7,9,11-13,16,32H,2-3,8,10H2,1H3,(H,27,29,30)(H2,33,34,35)
• InChIKey: ITKVRTXVOFPFFH-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 167.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.98
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]phosphonic acid?

The IUPAC name of [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]phosphonic acid (CID 67286616) is [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]phosphonic acid.

What is the SMILES notation for [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]phosphonic acid?

The canonical SMILES for [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]phosphonic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCC(O)(P(=O)(O)O)C4)n3)c3cc(Cl)cnc32)cc1.

What is the InChIKey of [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]phosphonic acid?

The InChIKey is ITKVRTXVOFPFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN5O6PS/c1-14-4-6-17(7-5-14)39(36,37)31-13-19(18-9-15(25)11-28-23(18)31)21-27-12-20(26)22(30-21)29-16-3-2-8-24(32,10-16)38(33,34)35/h4-7,9,11-13,16,32H,2-3,8,10H2,1H3,(H,27,29,30)(H2,33,34,35).

What are the key properties of [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]phosphonic acid?

[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]phosphonic acid has a molecular weight of 595.98 g/mol, XLogP of 4.05, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]phosphonic acid is sourced from PubChem (CID 67286616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).