N,N-diethyl-4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C25H27N7O2S — CID 59414410

About N,N-diethyl-4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

N,N-diethyl-4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 59414410) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 g/mol. Its IUPAC name is N,N-diethyl-4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
• PubChem CID: 59414410
• Molecular Formula: C25H27N7O2S
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.19
• IUPAC Name: N,N-diethyl-4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
• SMILES: [C-]#[N+]c1cnc(NC(C)c2ccc(S(=O)(=O)N(CC)CC)cc2)nc1-c1c[nH]c2ncc(C)cc12
• InChI: InChI=1S/C25H27N7O2S/c1-6-32(7-2)35(33,34)19-10-8-18(9-11-19)17(4)30-25-29-15-22(26-5)23(31-25)21-14-28-24-20(21)12-16(3)13-27-24/h8-15,17H,6-7H2,1-4H3,(H,27,28)(H,29,30,31)
• InChIKey: OKKCJCZBAMYXMH-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 108.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The IUPAC name of N,N-diethyl-4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 59414410) is N,N-diethyl-4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

What is the SMILES notation for N,N-diethyl-4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The canonical SMILES for N,N-diethyl-4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is [C-]#[N+]c1cnc(NC(C)c2ccc(S(=O)(=O)N(CC)CC)cc2)nc1-c1c[nH]c2ncc(C)cc12.

What is the InChIKey of N,N-diethyl-4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The InChIKey is OKKCJCZBAMYXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2S/c1-6-32(7-2)35(33,34)19-10-8-18(9-11-19)17(4)30-25-29-15-22(26-5)23(31-25)21-14-28-24-20(21)12-16(3)13-27-24/h8-15,17H,6-7H2,1-4H3,(H,27,28)(H,29,30,31).

What are the key properties of N,N-diethyl-4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

N,N-diethyl-4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 489.61 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-[1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 59414410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).