[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl] dihydrogen phosphate

C26H24ClN6O7PS — CID 59408983

About [3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl] dihydrogen phosphate

[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl] dihydrogen phosphate (PubChem CID 59408983) has the molecular formula C26H24ClN6O7PS and a molecular weight of 631.01 g/mol. Its IUPAC name is [3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl] dihydrogen phosphate
• PubChem CID: 59408983
• Molecular Formula: C26H24ClN6O7PS
• Molecular Weight: 631.01 g/mol
• Exact Mass: 630.09
• IUPAC Name: [3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl] dihydrogen phosphate
• SMILES: O=P(O)(O)Oc1cccc(-c2nc3occn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1
• InChI: InChI=1S/C26H24ClN6O7PS/c27-18-6-8-21(9-7-18)42(37,38)32-12-2-4-19(16-32)29-25-28-11-10-22(30-25)24-23(31-26-33(24)13-14-39-26)17-3-1-5-20(15-17)40-41(34,35)36/h1,3,5-11,13-15,19H,2,4,12,16H2,(H,28,29,30)(H2,34,35,36)/t19-/m1/s1
• InChIKey: JQKQYJHQWXMYMV-LJQANCHMSA-N
• XLogP: 4.44
• TPSA: 172.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.01
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
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 [3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl] dihydrogen phosphate?

The IUPAC name of [3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl] dihydrogen phosphate (CID 59408983) is [3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl] dihydrogen phosphate?

The canonical SMILES for [3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl] dihydrogen phosphate is O=P(O)(O)Oc1cccc(-c2nc3occn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1.

What is the InChIKey of [3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl] dihydrogen phosphate?

The InChIKey is JQKQYJHQWXMYMV-LJQANCHMSA-N. The full InChI is InChI=1S/C26H24ClN6O7PS/c27-18-6-8-21(9-7-18)42(37,38)32-12-2-4-19(16-32)29-25-28-11-10-22(30-25)24-23(31-26-33(24)13-14-39-26)17-3-1-5-20(15-17)40-41(34,35)36/h1,3,5-11,13-15,19H,2,4,12,16H2,(H,28,29,30)(H2,34,35,36)/t19-/m1/s1.

What are the key properties of [3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl] dihydrogen phosphate?

[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl] dihydrogen phosphate has a molecular weight of 631.01 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 59408983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).