[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl methanesulfonate

C27H27ClN4O8S2 — CID 175783996

About [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl methanesulfonate

[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl methanesulfonate (PubChem CID 175783996) has the molecular formula C27H27ClN4O8S2 and a molecular weight of 635.12 g/mol. Its IUPAC name is [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl methanesulfonate
• PubChem CID: 175783996
• Molecular Formula: C27H27ClN4O8S2
• Molecular Weight: 635.12 g/mol
• Exact Mass: 634.10
• IUPAC Name: [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl methanesulfonate
• SMILES: CS(=O)(=O)OC[C@@H]1CC[C@@H](Nc2ncnc3c2c(C(=O)c2ccc(Oc4ccccc4)cc2Cl)cn3S(C)(=O)=O)CO1
• InChI: InChI=1S/C27H27ClN4O8S2/c1-41(34,35)32-13-22(25(33)21-11-10-19(12-23(21)28)40-18-6-4-3-5-7-18)24-26(29-16-30-27(24)32)31-17-8-9-20(38-14-17)15-39-42(2,36)37/h3-7,10-13,16-17,20H,8-9,14-15H2,1-2H3,(H,29,30,31)/t17-,20+/m1/s1
• InChIKey: CDLKDPHLVGLMLO-XLIONFOSSA-N
• XLogP: 3.85
• TPSA: 155.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.12
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl methanesulfonate?

The IUPAC name of [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl methanesulfonate (CID 175783996) is [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl methanesulfonate.

What is the SMILES notation for [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl methanesulfonate?

The canonical SMILES for [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1CC[C@@H](Nc2ncnc3c2c(C(=O)c2ccc(Oc4ccccc4)cc2Cl)cn3S(C)(=O)=O)CO1.

What is the InChIKey of [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl methanesulfonate?

The InChIKey is CDLKDPHLVGLMLO-XLIONFOSSA-N. The full InChI is InChI=1S/C27H27ClN4O8S2/c1-41(34,35)32-13-22(25(33)21-11-10-19(12-23(21)28)40-18-6-4-3-5-7-18)24-26(29-16-30-27(24)32)31-17-8-9-20(38-14-17)15-39-42(2,36)37/h3-7,10-13,16-17,20H,8-9,14-15H2,1-2H3,(H,29,30,31)/t17-,20+/m1/s1.

What are the key properties of [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl methanesulfonate?

[(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl methanesulfonate has a molecular weight of 635.12 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-[[5-(2-chloro-4-phenoxybenzoyl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]oxan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 175783996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).