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

C23H23N7O2S — CID 59414456

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

N-[4-[(1R)-1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]ethanesulfonamide (PubChem CID 59414456) has the molecular formula C23H23N7O2S and a molecular weight of 461.55 g/mol. Its IUPAC name is N-[4-[(1R)-1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[(1R)-1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]ethanesulfonamide
• PubChem CID: 59414456
• Molecular Formula: C23H23N7O2S
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.16
• IUPAC Name: N-[4-[(1R)-1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]ethanesulfonamide
• SMILES: [C-]#[N+]c1cnc(N[C@H](C)c2ccc(NS(=O)(=O)CC)cc2)nc1-c1c[nH]c2ncc(C)cc12
• InChI: InChI=1S/C23H23N7O2S/c1-5-33(31,32)30-17-8-6-16(7-9-17)15(3)28-23-27-13-20(24-4)21(29-23)19-12-26-22-18(19)10-14(2)11-25-22/h6-13,15,30H,5H2,1-3H3,(H,25,26)(H,27,28,29)/t15-/m1/s1
• InChIKey: YKBTWIUFUQRXGR-OAHLLOKOSA-N
• XLogP: 4.81
• TPSA: 117.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
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-[4-[(1R)-1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]ethanesulfonamide?

The IUPAC name of N-[4-[(1R)-1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]ethanesulfonamide (CID 59414456) is N-[4-[(1R)-1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]ethanesulfonamide.

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

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

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

The InChIKey is YKBTWIUFUQRXGR-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23N7O2S/c1-5-33(31,32)30-17-8-6-16(7-9-17)15(3)28-23-27-13-20(24-4)21(29-23)19-12-26-22-18(19)10-14(2)11-25-22/h6-13,15,30H,5H2,1-3H3,(H,25,26)(H,27,28,29)/t15-/m1/s1.

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

N-[4-[(1R)-1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]ethanesulfonamide has a molecular weight of 461.55 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R)-1-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 59414456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).