2-[(3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]propan-2-ylphosphonic acid

C26H29ClFN6O5PS — CID 67286645

About 2-[(3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]propan-2-ylphosphonic acid

2-[(3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]propan-2-ylphosphonic acid (PubChem CID 67286645) has the molecular formula C26H29ClFN6O5PS and a molecular weight of 623.05 g/mol. Its IUPAC name is 2-[(3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]propan-2-ylphosphonic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]propan-2-ylphosphonic acid
• PubChem CID: 67286645
• Molecular Formula: C26H29ClFN6O5PS
• Molecular Weight: 623.05 g/mol
• Exact Mass: 622.13
• IUPAC Name: 2-[(3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]propan-2-ylphosphonic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCCN(C(C)(C)P(=O)(O)O)C4)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C26H29ClFN6O5PS/c1-16-6-8-19(9-7-16)41(38,39)34-15-21(20-11-17(27)12-30-25(20)34)23-29-13-22(28)24(32-23)31-18-5-4-10-33(14-18)26(2,3)40(35,36)37/h6-9,11-13,15,18H,4-5,10,14H2,1-3H3,(H,29,31,32)(H2,35,36,37)/t18-/m0/s1
• InChIKey: FCCVLMVOXBUHQL-SFHVURJKSA-N
• XLogP: 4.62
• TPSA: 150.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.05
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
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 2-[(3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]propan-2-ylphosphonic acid?

The IUPAC name of 2-[(3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]propan-2-ylphosphonic acid (CID 67286645) is 2-[(3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]propan-2-ylphosphonic acid.

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

The canonical SMILES for 2-[(3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]propan-2-ylphosphonic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCCN(C(C)(C)P(=O)(O)O)C4)n3)c3cc(Cl)cnc32)cc1.

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

The InChIKey is FCCVLMVOXBUHQL-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29ClFN6O5PS/c1-16-6-8-19(9-7-16)41(38,39)34-15-21(20-11-17(27)12-30-25(20)34)23-29-13-22(28)24(32-23)31-18-5-4-10-33(14-18)26(2,3)40(35,36)37/h6-9,11-13,15,18H,4-5,10,14H2,1-3H3,(H,29,31,32)(H2,35,36,37)/t18-/m0/s1.

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

2-[(3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]propan-2-ylphosphonic acid has a molecular weight of 623.05 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]propan-2-ylphosphonic acid is sourced from PubChem (CID 67286645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).