4-[6-(3,5-dimethyl-4-quinazolin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C32H33N7O4 — CID 175951032

About 4-[6-(3,5-dimethyl-4-quinazolin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[6-(3,5-dimethyl-4-quinazolin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175951032) has the molecular formula C32H33N7O4 and a molecular weight of 579.66 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-4-quinazolin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[6-(3,5-dimethyl-4-quinazolin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 175951032
• Molecular Formula: C32H33N7O4
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.26
• IUPAC Name: 4-[6-(3,5-dimethyl-4-quinazolin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1nn(CCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c(C)c1-c1ncc2ccccc2n1
• InChI: InChI=1S/C32H33N7O4/c1-19-27(29-34-18-21-10-5-6-12-23(21)35-29)20(2)38(37-19)17-8-4-3-7-16-33-24-13-9-11-22-28(24)32(43)39(31(22)42)25-14-15-26(40)36-30(25)41/h5-6,9-13,18,25,33H,3-4,7-8,14-17H2,1-2H3,(H,36,40,41)
• InChIKey: BDZYACWCJGBVQY-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 139.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-4-quinazolin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[6-(3,5-dimethyl-4-quinazolin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175951032) is 4-[6-(3,5-dimethyl-4-quinazolin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[6-(3,5-dimethyl-4-quinazolin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[6-(3,5-dimethyl-4-quinazolin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1nn(CCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c(C)c1-c1ncc2ccccc2n1.

What is the InChIKey of 4-[6-(3,5-dimethyl-4-quinazolin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is BDZYACWCJGBVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O4/c1-19-27(29-34-18-21-10-5-6-12-23(21)35-29)20(2)38(37-19)17-8-4-3-7-16-33-24-13-9-11-22-28(24)32(43)39(31(22)42)25-14-15-26(40)36-30(25)41/h5-6,9-13,18,25,33H,3-4,7-8,14-17H2,1-2H3,(H,36,40,41).

What are the key properties of 4-[6-(3,5-dimethyl-4-quinazolin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[6-(3,5-dimethyl-4-quinazolin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 579.66 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3,5-dimethyl-4-quinazolin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175951032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).