3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine

C₁₉H₂₆N₆O₂S — CID 56849713

About 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine

3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine (PubChem CID 56849713) has the molecular formula C₁₉H₂₆N₆O₂S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine.

Molecular Properties

• Compound Name: 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine
• PubChem CID: 56849713
• Molecular Formula: C₁₉H₂₆N₆O₂S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.18
• IUPAC Name: 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine
• SMILES: CNc1nn2c(NCCCN(C)C)cc(C)nc2c1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H26N6O2S/c1-14-13-16(21-11-8-12-24(3)4)25-19(22-14)17(18(20-2)23-25)28(26,27)15-9-6-5-7-10-15/h5-7,9-10,13,21H,8,11-12H2,1-4H3,(H,20,23)
• InChIKey: DTCZEHDYOWMQLH-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 91.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
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 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine?

The IUPAC name of 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine (CID 56849713) is 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine.

What is the SMILES notation for 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine?

The canonical SMILES for 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine is CNc1nn2c(NCCCN(C)C)cc(C)nc2c1S(=O)(=O)c1ccccc1.

What is the InChIKey of 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine?

The InChIKey is DTCZEHDYOWMQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2S/c1-14-13-16(21-11-8-12-24(3)4)25-19(22-14)17(18(20-2)23-25)28(26,27)15-9-6-5-7-10-15/h5-7,9-10,13,21H,8,11-12H2,1-4H3,(H,20,23).

What are the key properties of 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine?

3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine has a molecular weight of 402.52 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonyl)-7-N-[3-(dimethylamino)propyl]-2-N,5-dimethylpyrazolo[1,5-a]pyrimidine-2,7-diamine is sourced from PubChem (CID 56849713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 56849713 — identifiers, structure, computed properties (public domain)

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