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

C26H24ClN5O6S — CID 134283023

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

[2-[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate (PubChem CID 134283023) has the molecular formula C26H24ClN5O6S and a molecular weight of 570.03 g/mol. Its IUPAC name is [2-[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate.

Molecular Properties

• Compound Name: [2-[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate
• PubChem CID: 134283023
• Molecular Formula: C26H24ClN5O6S
• Molecular Weight: 570.03 g/mol
• Exact Mass: 569.11
• IUPAC Name: [2-[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate
• SMILES: CS(=O)(=O)OCC(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)C1
• InChI: InChI=1S/C26H24ClN5O6S/c1-39(35,36)37-14-22(33)32-10-9-16(13-32)31-26-23-20(12-28-25(23)29-15-30-26)24(34)19-8-7-18(11-21(19)27)38-17-5-3-2-4-6-17/h2-8,11-12,15-16H,9-10,13-14H2,1H3,(H2,28,29,30,31)
• InChIKey: HRWYSXAXLKZRRD-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 143.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.03
LogP ≤ 5	3.62
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-[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate?

The IUPAC name of [2-[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate (CID 134283023) is [2-[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate.

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

The canonical SMILES for [2-[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate is CS(=O)(=O)OCC(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)C1.

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

The InChIKey is HRWYSXAXLKZRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O6S/c1-39(35,36)37-14-22(33)32-10-9-16(13-32)31-26-23-20(12-28-25(23)29-15-30-26)24(34)19-8-7-18(11-21(19)27)38-17-5-3-2-4-6-17/h2-8,11-12,15-16H,9-10,13-14H2,1H3,(H2,28,29,30,31).

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

[2-[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate has a molecular weight of 570.03 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-2-oxoethyl] methanesulfonate is sourced from PubChem (CID 134283023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).