N-[2-[[4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]amino]imidazol-1-yl]methanesulfonamide

C21H22N10O2S — CID 141481449

About N-[2-[[4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]amino]imidazol-1-yl]methanesulfonamide

N-[2-[[4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]amino]imidazol-1-yl]methanesulfonamide (PubChem CID 141481449) has the molecular formula C21H22N10O2S and a molecular weight of 478.54 g/mol. Its IUPAC name is N-[2-[[4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]amino]imidazol-1-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]amino]imidazol-1-yl]methanesulfonamide
• PubChem CID: 141481449
• Molecular Formula: C21H22N10O2S
• Molecular Weight: 478.54 g/mol
• Exact Mass: 478.16
• IUPAC Name: N-[2-[[4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]amino]imidazol-1-yl]methanesulfonamide
• SMILES: Cn1cc(-c2cccc(CNc3ncnc4c3ccn4Nc3nccn3NS(C)(=O)=O)c2)cn1
• InChI: InChI=1S/C21H22N10O2S/c1-29-13-17(12-26-29)16-5-3-4-15(10-16)11-23-19-18-6-8-30(20(18)25-14-24-19)27-21-22-7-9-31(21)28-34(2,32)33/h3-10,12-14,28H,11H2,1-2H3,(H,22,27)(H,23,24,25)
• InChIKey: SZBNREHUQIXETE-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 136.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.54
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]amino]imidazol-1-yl]methanesulfonamide?

The IUPAC name of N-[2-[[4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]amino]imidazol-1-yl]methanesulfonamide (CID 141481449) is N-[2-[[4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]amino]imidazol-1-yl]methanesulfonamide.

What is the SMILES notation for N-[2-[[4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]amino]imidazol-1-yl]methanesulfonamide?

The canonical SMILES for N-[2-[[4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]amino]imidazol-1-yl]methanesulfonamide is Cn1cc(-c2cccc(CNc3ncnc4c3ccn4Nc3nccn3NS(C)(=O)=O)c2)cn1.

What is the InChIKey of N-[2-[[4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]amino]imidazol-1-yl]methanesulfonamide?

The InChIKey is SZBNREHUQIXETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N10O2S/c1-29-13-17(12-26-29)16-5-3-4-15(10-16)11-23-19-18-6-8-30(20(18)25-14-24-19)27-21-22-7-9-31(21)28-34(2,32)33/h3-10,12-14,28H,11H2,1-2H3,(H,22,27)(H,23,24,25).

What are the key properties of N-[2-[[4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]amino]imidazol-1-yl]methanesulfonamide?

N-[2-[[4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]amino]imidazol-1-yl]methanesulfonamide has a molecular weight of 478.54 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[[3-(1-methylpyrazol-4-yl)phenyl]methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]amino]imidazol-1-yl]methanesulfonamide is sourced from PubChem (CID 141481449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).