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

C40H44N12O5 — CID 169161648

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

1-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea (PubChem CID 169161648) has the molecular formula C40H44N12O5 and a molecular weight of 772.87 g/mol. Its IUPAC name is 1-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea
• PubChem CID: 169161648
• Molecular Formula: C40H44N12O5
• Molecular Weight: 772.87 g/mol
• Exact Mass: 772.36
• IUPAC Name: 1-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea
• SMILES: Cc1cc(NC(=O)Nc2cnc3ccnn3c2C2CC2)cnc1-c1noc(CCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1
• InChI: InChI=1S/C40H44N12O5/c1-24-19-27(44-40(56)45-30-22-41-32-12-13-43-52(32)36(30)25-6-7-25)21-42-35(24)37-47-34(57-48-37)5-3-2-4-14-49-15-17-50(18-16-49)28-8-9-29-26(20-28)23-51(39(29)55)31-10-11-33(53)46-38(31)54/h8-9,12-13,19-22,25,31H,2-7,10-11,14-18,23H2,1H3,(H2,44,45,56)(H,46,53,54)
• InChIKey: WLFTUHNUHACAPY-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 196.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.87
LogP ≤ 5	4.30
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-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea?

The IUPAC name of 1-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea (CID 169161648) is 1-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea.

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

The canonical SMILES for 1-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea is Cc1cc(NC(=O)Nc2cnc3ccnn3c2C2CC2)cnc1-c1noc(CCCCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)n1.

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

The InChIKey is WLFTUHNUHACAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N12O5/c1-24-19-27(44-40(56)45-30-22-41-32-12-13-43-52(32)36(30)25-6-7-25)21-42-35(24)37-47-34(57-48-37)5-3-2-4-14-49-15-17-50(18-16-49)28-8-9-29-26(20-28)23-51(39(29)55)31-10-11-33(53)46-38(31)54/h8-9,12-13,19-22,25,31H,2-7,10-11,14-18,23H2,1H3,(H2,44,45,56)(H,46,53,54).

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

1-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea has a molecular weight of 772.87 g/mol, XLogP of 4.30, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea is sourced from PubChem (CID 169161648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).