2-[4-[2-aminoethyl-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethoxy-hydroxy-oxophosphanium

C₂₅H₃₂FN₇O₅PS+ — CID 69118112

About 2-[4-[2-aminoethyl-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethoxy-hydroxy-oxophosphanium

2-[4-[2-aminoethyl-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethoxy-hydroxy-oxophosphanium (PubChem CID 69118112) has the molecular formula C₂₅H₃₂FN₇O₅PS+ and a molecular weight of 592.61 g/mol. Its IUPAC name is 2-[4-[2-aminoethyl-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethoxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: 2-[4-[2-aminoethyl-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethoxy-hydroxy-oxophosphanium
• PubChem CID: 69118112
• Molecular Formula: C₂₅H₃₂FN₇O₅PS+
• Molecular Weight: 592.61 g/mol
• Exact Mass: 592.19
• IUPAC Name: 2-[4-[2-aminoethyl-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethoxy-hydroxy-oxophosphanium
• SMILES: NCCN(C1CCN(CCO[P+](=O)O)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1
• InChI: InChI=1S/C25H31FN7O5PS/c26-19-1-3-20(4-2-19)29-24-9-13-28-25(31-24)30-21-5-7-23(8-6-21)40(36,37)33(16-12-27)22-10-14-32(15-11-22)17-18-38-39(34)35/h1-9,13,22H,10-12,14-18,27H2,(H2-,28,29,30,31,34,35)/p+1
• InChIKey: NXFRSHYUWPWEBP-UHFFFAOYSA-O
• XLogP: 3.18
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.61
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethoxy-hydroxy-oxophosphanium?

The IUPAC name of 2-[4-[2-aminoethyl-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethoxy-hydroxy-oxophosphanium (CID 69118112) is 2-[4-[2-aminoethyl-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethoxy-hydroxy-oxophosphanium.

What is the SMILES notation for 2-[4-[2-aminoethyl-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethoxy-hydroxy-oxophosphanium?

The canonical SMILES for 2-[4-[2-aminoethyl-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethoxy-hydroxy-oxophosphanium is NCCN(C1CCN(CCO[P+](=O)O)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1.

What is the InChIKey of 2-[4-[2-aminoethyl-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethoxy-hydroxy-oxophosphanium?

The InChIKey is NXFRSHYUWPWEBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H31FN7O5PS/c26-19-1-3-20(4-2-19)29-24-9-13-28-25(31-24)30-21-5-7-23(8-6-21)40(36,37)33(16-12-27)22-10-14-32(15-11-22)17-18-38-39(34)35/h1-9,13,22H,10-12,14-18,27H2,(H2-,28,29,30,31,34,35)/p+1.

What are the key properties of 2-[4-[2-aminoethyl-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethoxy-hydroxy-oxophosphanium?

2-[4-[2-aminoethyl-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethoxy-hydroxy-oxophosphanium has a molecular weight of 592.61 g/mol, XLogP of 3.18, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-aminoethyl-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidin-1-yl]ethoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 69118112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 69118112 — identifiers, structure, computed properties (public domain)

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