2,5-difluoro-N-[4-[4-(2-methoxyethoxy)-2-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzenesulfonamide

C34H36F2N6O4S — CID 155476022

About 2,5-difluoro-N-[4-[4-(2-methoxyethoxy)-2-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzenesulfonamide

2,5-difluoro-N-[4-[4-(2-methoxyethoxy)-2-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzenesulfonamide (PubChem CID 155476022) has the molecular formula C34H36F2N6O4S and a molecular weight of 662.76 g/mol. Its IUPAC name is 2,5-difluoro-N-[4-[4-(2-methoxyethoxy)-2-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,5-difluoro-N-[4-[4-(2-methoxyethoxy)-2-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzenesulfonamide
• PubChem CID: 155476022
• Molecular Formula: C34H36F2N6O4S
• Molecular Weight: 662.76 g/mol
• Exact Mass: 662.25
• IUPAC Name: 2,5-difluoro-N-[4-[4-(2-methoxyethoxy)-2-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzenesulfonamide
• SMILES: COCCOc1nc(Nc2ccc(CN3CCC(C)CC3)cc2)nc2[nH]cc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3)c12
• InChI: InChI=1S/C34H36F2N6O4S/c1-22-13-15-42(16-14-22)21-23-3-8-26(9-4-23)38-34-39-32-31(33(40-34)46-18-17-45-2)28(20-37-32)24-5-10-27(11-6-24)41-47(43,44)30-19-25(35)7-12-29(30)36/h3-12,19-20,22,41H,13-18,21H2,1-2H3,(H2,37,38,39,40)
• InChIKey: NKBCKZHWKVZIQB-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.76
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[4-[4-(2-methoxyethoxy)-2-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzenesulfonamide?

The IUPAC name of 2,5-difluoro-N-[4-[4-(2-methoxyethoxy)-2-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzenesulfonamide (CID 155476022) is 2,5-difluoro-N-[4-[4-(2-methoxyethoxy)-2-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for 2,5-difluoro-N-[4-[4-(2-methoxyethoxy)-2-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzenesulfonamide?

The canonical SMILES for 2,5-difluoro-N-[4-[4-(2-methoxyethoxy)-2-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzenesulfonamide is COCCOc1nc(Nc2ccc(CN3CCC(C)CC3)cc2)nc2[nH]cc(-c3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3)c12.

What is the InChIKey of 2,5-difluoro-N-[4-[4-(2-methoxyethoxy)-2-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzenesulfonamide?

The InChIKey is NKBCKZHWKVZIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N6O4S/c1-22-13-15-42(16-14-22)21-23-3-8-26(9-4-23)38-34-39-32-31(33(40-34)46-18-17-45-2)28(20-37-32)24-5-10-27(11-6-24)41-47(43,44)30-19-25(35)7-12-29(30)36/h3-12,19-20,22,41H,13-18,21H2,1-2H3,(H2,37,38,39,40).

What are the key properties of 2,5-difluoro-N-[4-[4-(2-methoxyethoxy)-2-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzenesulfonamide?

2,5-difluoro-N-[4-[4-(2-methoxyethoxy)-2-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzenesulfonamide has a molecular weight of 662.76 g/mol, XLogP of 6.70, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-difluoro-N-[4-[4-(2-methoxyethoxy)-2-[4-[(4-methylpiperidin-1-yl)methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 155476022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).