2-[4-[2-aminoethyl-[4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethylphosphonic acid

C25H32F2N7O5PS — CID 69225864

About 2-[4-[2-aminoethyl-[4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethylphosphonic acid

2-[4-[2-aminoethyl-[4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethylphosphonic acid (PubChem CID 69225864) has the molecular formula C25H32F2N7O5PS and a molecular weight of 611.61 g/mol. Its IUPAC name is 2-[4-[2-aminoethyl-[4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[4-[2-aminoethyl-[4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethylphosphonic acid
• PubChem CID: 69225864
• Molecular Formula: C25H32F2N7O5PS
• Molecular Weight: 611.61 g/mol
• Exact Mass: 611.19
• IUPAC Name: 2-[4-[2-aminoethyl-[4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethylphosphonic acid
• SMILES: NCCN(C1CCN(CCP(=O)(O)O)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)c(F)c3)n2)cc1
• InChI: InChI=1S/C25H32F2N7O5PS/c26-22-6-3-19(17-23(22)27)30-24-7-11-29-25(32-24)31-18-1-4-21(5-2-18)41(38,39)34(14-10-28)20-8-12-33(13-9-20)15-16-40(35,36)37/h1-7,11,17,20H,8-10,12-16,28H2,(H2,35,36,37)(H2,29,30,31,32)
• InChIKey: CJFAOVAVCGUWFP-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 174.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.61
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	5
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-[4-[2-aminoethyl-[4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethylphosphonic acid?

The IUPAC name of 2-[4-[2-aminoethyl-[4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethylphosphonic acid (CID 69225864) is 2-[4-[2-aminoethyl-[4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethylphosphonic acid.

What is the SMILES notation for 2-[4-[2-aminoethyl-[4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethylphosphonic acid?

The canonical SMILES for 2-[4-[2-aminoethyl-[4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethylphosphonic acid is NCCN(C1CCN(CCP(=O)(O)O)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)c(F)c3)n2)cc1.

What is the InChIKey of 2-[4-[2-aminoethyl-[4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethylphosphonic acid?

The InChIKey is CJFAOVAVCGUWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N7O5PS/c26-22-6-3-19(17-23(22)27)30-24-7-11-29-25(32-24)31-18-1-4-21(5-2-18)41(38,39)34(14-10-28)20-8-12-33(13-9-20)15-16-40(35,36)37/h1-7,11,17,20H,8-10,12-16,28H2,(H2,35,36,37)(H2,29,30,31,32).

What are the key properties of 2-[4-[2-aminoethyl-[4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethylphosphonic acid?

2-[4-[2-aminoethyl-[4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethylphosphonic acid has a molecular weight of 611.61 g/mol, XLogP of 2.83, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-aminoethyl-[4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethylphosphonic acid is sourced from PubChem (CID 69225864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).