1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea

C41H46N12O6 — CID 169161640

About 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea

1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea (PubChem CID 169161640) has the molecular formula C41H46N12O6 and a molecular weight of 802.90 g/mol. Its IUPAC name is 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea.

Molecular Properties

• Compound Name: 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
• PubChem CID: 169161640
• Molecular Formula: C41H46N12O6
• Molecular Weight: 802.90 g/mol
• Exact Mass: 802.37
• IUPAC Name: 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
• SMILES: Cc1cc(NC(=O)Nc2cnc3ccnn3c2C(C)C)cnc1-c1noc(CCCCCC(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
• InChI: InChI=1S/C41H46N12O6/c1-24(2)37-30(22-42-32-13-14-44-53(32)37)46-41(58)45-27-19-25(3)36(43-21-27)38-48-34(59-49-38)7-5-4-6-8-35(55)51-17-15-50(16-18-51)28-9-10-29-26(20-28)23-52(40(29)57)31-11-12-33(54)47-39(31)56/h9-10,13-14,19-22,24,31H,4-8,11-12,15-18,23H2,1-3H3,(H2,45,46,58)(H,47,54,56)
• InChIKey: HHSAULBENZOACG-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 213.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.90
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?

The IUPAC name of 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea (CID 169161640) is 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea.

What is the SMILES notation for 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?

The canonical SMILES for 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea is Cc1cc(NC(=O)Nc2cnc3ccnn3c2C(C)C)cnc1-c1noc(CCCCCC(=O)N2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1.

What is the InChIKey of 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?

The InChIKey is HHSAULBENZOACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N12O6/c1-24(2)37-30(22-42-32-13-14-44-53(32)37)46-41(58)45-27-19-25(3)36(43-21-27)38-48-34(59-49-38)7-5-4-6-8-35(55)51-17-15-50(16-18-51)28-9-10-29-26(20-28)23-52(40(29)57)31-11-12-33(54)47-39(31)56/h9-10,13-14,19-22,24,31H,4-8,11-12,15-18,23H2,1-3H3,(H2,45,46,58)(H,47,54,56).

What are the key properties of 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?

1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea has a molecular weight of 802.90 g/mol, XLogP of 4.46, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-6-oxohexyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea is sourced from PubChem (CID 169161640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).