1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-N-[3-(methylideneamino)propylsulfonyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide

C29H33N7O3S — CID 147046983

About 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-N-[3-(methylideneamino)propylsulfonyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide

1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-N-[3-(methylideneamino)propylsulfonyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 147046983) has the molecular formula C29H33N7O3S and a molecular weight of 559.70 g/mol. Its IUPAC name is 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-N-[3-(methylideneamino)propylsulfonyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-N-[3-(methylideneamino)propylsulfonyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide
• PubChem CID: 147046983
• Molecular Formula: C29H33N7O3S
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.24
• IUPAC Name: 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-N-[3-(methylideneamino)propylsulfonyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide
• SMILES: C=NCCCS(=O)(=O)NC(=O)c1cc(-c2ccc(N=C)cc2)c2c(C(C)C)nn(-c3cccc(N(C)C)c3)c2n1
• InChI: InChI=1S/C29H33N7O3S/c1-19(2)27-26-24(20-11-13-21(31-4)14-12-20)18-25(29(37)34-40(38,39)16-8-15-30-3)32-28(26)36(33-27)23-10-7-9-22(17-23)35(5)6/h7,9-14,17-19H,3-4,8,15-16H2,1-2,5-6H3,(H,34,37)
• InChIKey: BAOMIBFQBSQTLN-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 121.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-N-[3-(methylideneamino)propylsulfonyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide?

The IUPAC name of 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-N-[3-(methylideneamino)propylsulfonyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide (CID 147046983) is 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-N-[3-(methylideneamino)propylsulfonyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide.

What is the SMILES notation for 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-N-[3-(methylideneamino)propylsulfonyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide?

The canonical SMILES for 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-N-[3-(methylideneamino)propylsulfonyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide is C=NCCCS(=O)(=O)NC(=O)c1cc(-c2ccc(N=C)cc2)c2c(C(C)C)nn(-c3cccc(N(C)C)c3)c2n1.

What is the InChIKey of 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-N-[3-(methylideneamino)propylsulfonyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide?

The InChIKey is BAOMIBFQBSQTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3S/c1-19(2)27-26-24(20-11-13-21(31-4)14-12-20)18-25(29(37)34-40(38,39)16-8-15-30-3)32-28(26)36(33-27)23-10-7-9-22(17-23)35(5)6/h7,9-14,17-19H,3-4,8,15-16H2,1-2,5-6H3,(H,34,37).

What are the key properties of 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-N-[3-(methylideneamino)propylsulfonyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide?

1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-N-[3-(methylideneamino)propylsulfonyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 559.70 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dimethylamino)phenyl]-4-[4-(methylideneamino)phenyl]-N-[3-(methylideneamino)propylsulfonyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 147046983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).