2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrido[3,2-d]pyrimidin-4-ylamino)butylamino]isoindole-1,3-dione

C24H23N7O4 — CID 167779754

About 2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrido[3,2-d]pyrimidin-4-ylamino)butylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrido[3,2-d]pyrimidin-4-ylamino)butylamino]isoindole-1,3-dione (PubChem CID 167779754) has the molecular formula C24H23N7O4 and a molecular weight of 473.49 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrido[3,2-d]pyrimidin-4-ylamino)butylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrido[3,2-d]pyrimidin-4-ylamino)butylamino]isoindole-1,3-dione
• PubChem CID: 167779754
• Molecular Formula: C24H23N7O4
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.18
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrido[3,2-d]pyrimidin-4-ylamino)butylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCCNc4ncnc5cccnc45)c3C2=O)C(=O)N1
• InChI: InChI=1S/C24H23N7O4/c32-18-9-8-17(22(33)30-18)31-23(34)14-5-3-6-15(19(14)24(31)35)25-10-1-2-11-27-21-20-16(28-13-29-21)7-4-12-26-20/h3-7,12-13,17,25H,1-2,8-11H2,(H,27,28,29)(H,30,32,33)
• InChIKey: IBOXZEYPJVAMET-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 146.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
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 2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrido[3,2-d]pyrimidin-4-ylamino)butylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrido[3,2-d]pyrimidin-4-ylamino)butylamino]isoindole-1,3-dione (CID 167779754) is 2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrido[3,2-d]pyrimidin-4-ylamino)butylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrido[3,2-d]pyrimidin-4-ylamino)butylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrido[3,2-d]pyrimidin-4-ylamino)butylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCCCNc4ncnc5cccnc45)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrido[3,2-d]pyrimidin-4-ylamino)butylamino]isoindole-1,3-dione?

The InChIKey is IBOXZEYPJVAMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O4/c32-18-9-8-17(22(33)30-18)31-23(34)14-5-3-6-15(19(14)24(31)35)25-10-1-2-11-27-21-20-16(28-13-29-21)7-4-12-26-20/h3-7,12-13,17,25H,1-2,8-11H2,(H,27,28,29)(H,30,32,33).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrido[3,2-d]pyrimidin-4-ylamino)butylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrido[3,2-d]pyrimidin-4-ylamino)butylamino]isoindole-1,3-dione has a molecular weight of 473.49 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrido[3,2-d]pyrimidin-4-ylamino)butylamino]isoindole-1,3-dione is sourced from PubChem (CID 167779754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).