[2-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate

C27H26ClN5O6S — CID 134282862

About [2-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate

[2-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate (PubChem CID 134282862) has the molecular formula C27H26ClN5O6S and a molecular weight of 584.05 g/mol. Its IUPAC name is [2-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate.

Molecular Properties

• Compound Name: [2-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate
• PubChem CID: 134282862
• Molecular Formula: C27H26ClN5O6S
• Molecular Weight: 584.05 g/mol
• Exact Mass: 583.13
• IUPAC Name: [2-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate
• SMILES: CS(=O)(=O)OCC(=O)N1CCCC1CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12
• InChI: InChI=1S/C27H26ClN5O6S/c1-40(36,37)38-15-23(34)33-11-5-6-17(33)13-29-26-24-21(14-30-27(24)32-16-31-26)25(35)20-10-9-19(12-22(20)28)39-18-7-3-2-4-8-18/h2-4,7-10,12,14,16-17H,5-6,11,13,15H2,1H3,(H2,29,30,31,32)
• InChIKey: JHGUTTYYUFCAEU-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 143.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.05
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate?

The IUPAC name of [2-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate (CID 134282862) is [2-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate.

What is the SMILES notation for [2-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate?

The canonical SMILES for [2-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate is CS(=O)(=O)OCC(=O)N1CCCC1CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12.

What is the InChIKey of [2-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate?

The InChIKey is JHGUTTYYUFCAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O6S/c1-40(36,37)38-15-23(34)33-11-5-6-17(33)13-29-26-24-21(14-30-27(24)32-16-31-26)25(35)20-10-9-19(12-22(20)28)39-18-7-3-2-4-8-18/h2-4,7-10,12,14,16-17H,5-6,11,13,15H2,1H3,(H2,29,30,31,32).

What are the key properties of [2-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate?

[2-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate has a molecular weight of 584.05 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate is sourced from PubChem (CID 134282862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).