[(2R)-4-[5-(4-cyano-3-pyridinyl)-2-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]morpholin-2-yl]methyl 4-methylbenzenesulfonate

C37H32FN5O6S — CID 147339280

About [(2R)-4-[5-(4-cyano-3-pyridinyl)-2-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]morpholin-2-yl]methyl 4-methylbenzenesulfonate

[(2R)-4-[5-(4-cyano-3-pyridinyl)-2-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]morpholin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 147339280) has the molecular formula C37H32FN5O6S and a molecular weight of 693.76 g/mol. Its IUPAC name is [(2R)-4-[5-(4-cyano-3-pyridinyl)-2-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]morpholin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [(2R)-4-[5-(4-cyano-3-pyridinyl)-2-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]morpholin-2-yl]methyl 4-methylbenzenesulfonate
• PubChem CID: 147339280
• Molecular Formula: C37H32FN5O6S
• Molecular Weight: 693.76 g/mol
• Exact Mass: 693.21
• IUPAC Name: [(2R)-4-[5-(4-cyano-3-pyridinyl)-2-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]morpholin-2-yl]methyl 4-methylbenzenesulfonate
• SMILES: COc1cccc(F)c1-c1nccc(C(=O)Cc2ccc(-c3cnccc3C#N)cc2N2CCO[C@@H](COS(=O)(=O)c3ccc(C)cc3)C2)n1
• InChI: InChI=1S/C37H32FN5O6S/c1-24-6-10-29(11-7-24)50(45,46)49-23-28-22-43(16-17-48-28)33-18-25(30-21-40-14-12-27(30)20-39)8-9-26(33)19-34(44)32-13-15-41-37(42-32)36-31(38)4-3-5-35(36)47-2/h3-15,18,21,28H,16-17,19,22-23H2,1-2H3/t28-/m1/s1
• InChIKey: DDDVLAOKIMMCNL-MUUNZHRXSA-N
• XLogP: 5.57
• TPSA: 144.60 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.76
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[5-(4-cyano-3-pyridinyl)-2-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]morpholin-2-yl]methyl 4-methylbenzenesulfonate?

The IUPAC name of [(2R)-4-[5-(4-cyano-3-pyridinyl)-2-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]morpholin-2-yl]methyl 4-methylbenzenesulfonate (CID 147339280) is [(2R)-4-[5-(4-cyano-3-pyridinyl)-2-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]morpholin-2-yl]methyl 4-methylbenzenesulfonate.

What is the SMILES notation for [(2R)-4-[5-(4-cyano-3-pyridinyl)-2-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]morpholin-2-yl]methyl 4-methylbenzenesulfonate?

The canonical SMILES for [(2R)-4-[5-(4-cyano-3-pyridinyl)-2-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]morpholin-2-yl]methyl 4-methylbenzenesulfonate is COc1cccc(F)c1-c1nccc(C(=O)Cc2ccc(-c3cnccc3C#N)cc2N2CCO[C@@H](COS(=O)(=O)c3ccc(C)cc3)C2)n1.

What is the InChIKey of [(2R)-4-[5-(4-cyano-3-pyridinyl)-2-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]morpholin-2-yl]methyl 4-methylbenzenesulfonate?

The InChIKey is DDDVLAOKIMMCNL-MUUNZHRXSA-N. The full InChI is InChI=1S/C37H32FN5O6S/c1-24-6-10-29(11-7-24)50(45,46)49-23-28-22-43(16-17-48-28)33-18-25(30-21-40-14-12-27(30)20-39)8-9-26(33)19-34(44)32-13-15-41-37(42-32)36-31(38)4-3-5-35(36)47-2/h3-15,18,21,28H,16-17,19,22-23H2,1-2H3/t28-/m1/s1.

What are the key properties of [(2R)-4-[5-(4-cyano-3-pyridinyl)-2-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]morpholin-2-yl]methyl 4-methylbenzenesulfonate?

[(2R)-4-[5-(4-cyano-3-pyridinyl)-2-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]morpholin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 693.76 g/mol, XLogP of 5.57, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-[5-(4-cyano-3-pyridinyl)-2-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]phenyl]morpholin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 147339280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).