bis[(E)-[4-chloro-6-[4-fluoro-2-(3-methoxycyclobutyl)oxyanilino]pyrimidin-5-yl]methylideneamino] sulfate

C32H30Cl2F2N8O8S — CID 176884137

About bis[(E)-[4-chloro-6-[4-fluoro-2-(3-methoxycyclobutyl)oxyanilino]pyrimidin-5-yl]methylideneamino] sulfate

bis[(E)-[4-chloro-6-[4-fluoro-2-(3-methoxycyclobutyl)oxyanilino]pyrimidin-5-yl]methylideneamino] sulfate (PubChem CID 176884137) has the molecular formula C32H30Cl2F2N8O8S and a molecular weight of 795.61 g/mol. Its IUPAC name is bis[(E)-[4-chloro-6-[4-fluoro-2-(3-methoxycyclobutyl)oxyanilino]pyrimidin-5-yl]methylideneamino] sulfate.

Molecular Properties

• Compound Name: bis[(E)-[4-chloro-6-[4-fluoro-2-(3-methoxycyclobutyl)oxyanilino]pyrimidin-5-yl]methylideneamino] sulfate
• PubChem CID: 176884137
• Molecular Formula: C32H30Cl2F2N8O8S
• Molecular Weight: 795.61 g/mol
• Exact Mass: 794.13
• IUPAC Name: bis[(E)-[4-chloro-6-[4-fluoro-2-(3-methoxycyclobutyl)oxyanilino]pyrimidin-5-yl]methylideneamino] sulfate
• SMILES: COC1CC(Oc2cc(F)ccc2Nc2ncnc(Cl)c2/C=N/OS(=O)(=O)O/N=C/c2c(Cl)ncnc2Nc2ccc(F)cc2OC2CC(OC)C2)C1
• InChI: InChI=1S/C32H30Cl2F2N8O8S/c1-47-19-9-21(10-19)49-27-7-17(35)3-5-25(27)43-31-23(29(33)37-15-39-31)13-41-51-53(45,46)52-42-14-24-30(34)38-16-40-32(24)44-26-6-4-18(36)8-28(26)50-22-11-20(12-22)48-2/h3-8,13-16,19-22H,9-12H2,1-2H3,(H,37,39,43)(H,38,40,44)/b41-13+,42-14+
• InChIKey: PXJMUOYLPCPDDS-YVDHPGQQSA-N
• XLogP: 6.10
• TPSA: 189.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.61
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(E)-[4-chloro-6-[4-fluoro-2-(3-methoxycyclobutyl)oxyanilino]pyrimidin-5-yl]methylideneamino] sulfate?

The IUPAC name of bis[(E)-[4-chloro-6-[4-fluoro-2-(3-methoxycyclobutyl)oxyanilino]pyrimidin-5-yl]methylideneamino] sulfate (CID 176884137) is bis[(E)-[4-chloro-6-[4-fluoro-2-(3-methoxycyclobutyl)oxyanilino]pyrimidin-5-yl]methylideneamino] sulfate.

What is the SMILES notation for bis[(E)-[4-chloro-6-[4-fluoro-2-(3-methoxycyclobutyl)oxyanilino]pyrimidin-5-yl]methylideneamino] sulfate?

The canonical SMILES for bis[(E)-[4-chloro-6-[4-fluoro-2-(3-methoxycyclobutyl)oxyanilino]pyrimidin-5-yl]methylideneamino] sulfate is COC1CC(Oc2cc(F)ccc2Nc2ncnc(Cl)c2/C=N/OS(=O)(=O)O/N=C/c2c(Cl)ncnc2Nc2ccc(F)cc2OC2CC(OC)C2)C1.

What is the InChIKey of bis[(E)-[4-chloro-6-[4-fluoro-2-(3-methoxycyclobutyl)oxyanilino]pyrimidin-5-yl]methylideneamino] sulfate?

The InChIKey is PXJMUOYLPCPDDS-YVDHPGQQSA-N. The full InChI is InChI=1S/C32H30Cl2F2N8O8S/c1-47-19-9-21(10-19)49-27-7-17(35)3-5-25(27)43-31-23(29(33)37-15-39-31)13-41-51-53(45,46)52-42-14-24-30(34)38-16-40-32(24)44-26-6-4-18(36)8-28(26)50-22-11-20(12-22)48-2/h3-8,13-16,19-22H,9-12H2,1-2H3,(H,37,39,43)(H,38,40,44)/b41-13+,42-14+.

What are the key properties of bis[(E)-[4-chloro-6-[4-fluoro-2-(3-methoxycyclobutyl)oxyanilino]pyrimidin-5-yl]methylideneamino] sulfate?

bis[(E)-[4-chloro-6-[4-fluoro-2-(3-methoxycyclobutyl)oxyanilino]pyrimidin-5-yl]methylideneamino] sulfate has a molecular weight of 795.61 g/mol, XLogP of 6.10, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(E)-[4-chloro-6-[4-fluoro-2-(3-methoxycyclobutyl)oxyanilino]pyrimidin-5-yl]methylideneamino] sulfate is sourced from PubChem (CID 176884137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).