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

C28H28FN5O6S — CID 134283581

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

[2-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl] methanesulfonate (PubChem CID 134283581) has the molecular formula C28H28FN5O6S and a molecular weight of 581.63 g/mol. Its IUPAC name is [2-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl] methanesulfonate.

Molecular Properties

• Compound Name: [2-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl] methanesulfonate
• PubChem CID: 134283581
• Molecular Formula: C28H28FN5O6S
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.17
• IUPAC Name: [2-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl] methanesulfonate
• SMILES: CS(=O)(=O)OCC(=O)N1CCCCC1CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3F)c12
• InChI: InChI=1S/C28H28FN5O6S/c1-41(37,38)39-16-24(35)34-12-6-5-7-18(34)14-30-27-25-22(15-31-28(25)33-17-32-27)26(36)21-11-10-20(13-23(21)29)40-19-8-3-2-4-9-19/h2-4,8-11,13,15,17-18H,5-7,12,14,16H2,1H3,(H2,30,31,32,33)
• InChIKey: DLWLJMJTRIINBK-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 143.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	3.89
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-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl] methanesulfonate?

The IUPAC name of [2-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl] methanesulfonate (CID 134283581) is [2-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl] methanesulfonate.

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

The canonical SMILES for [2-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl] methanesulfonate is CS(=O)(=O)OCC(=O)N1CCCCC1CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3F)c12.

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

The InChIKey is DLWLJMJTRIINBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O6S/c1-41(37,38)39-16-24(35)34-12-6-5-7-18(34)14-30-27-25-22(15-31-28(25)33-17-32-27)26(36)21-11-10-20(13-23(21)29)40-19-8-3-2-4-9-19/h2-4,8-11,13,15,17-18H,5-7,12,14,16H2,1H3,(H2,30,31,32,33).

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

[2-[2-[[[5-(2-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl] methanesulfonate has a molecular weight of 581.63 g/mol, XLogP of 3.89, 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-fluoro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl] methanesulfonate is sourced from PubChem (CID 134283581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).