1-[5-chloro-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]-3-pyridinyl]-3-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)urea

C40H41ClN12O6 — CID 169161632

About 1-[5-chloro-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]-3-pyridinyl]-3-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)urea

1-[5-chloro-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]-3-pyridinyl]-3-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)urea (PubChem CID 169161632) has the molecular formula C40H41ClN12O6 and a molecular weight of 821.30 g/mol. Its IUPAC name is 1-[5-chloro-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]-3-pyridinyl]-3-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)urea.

Molecular Properties

• Compound Name: 1-[5-chloro-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]-3-pyridinyl]-3-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)urea
• PubChem CID: 169161632
• Molecular Formula: C40H41ClN12O6
• Molecular Weight: 821.30 g/mol
• Exact Mass: 820.30
• IUPAC Name: 1-[5-chloro-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]-3-pyridinyl]-3-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)urea
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(C(=O)CCCCCc5nc(-c6ncc(NC(=O)Nc7cnc8ccnn8c7C7CC7)cc6Cl)no5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C40H41ClN12O6/c41-28-19-25(45-40(58)46-29-21-42-31-12-13-44-53(31)36(29)23-6-7-23)20-43-35(28)37-48-33(59-49-37)4-2-1-3-5-34(55)51-16-14-50(15-17-51)26-8-9-27-24(18-26)22-52(39(27)57)30-10-11-32(54)47-38(30)56/h8-9,12-13,18-21,23,30H,1-7,10-11,14-17,22H2,(H2,45,46,58)(H,47,54,56)
• InChIKey: KWODDVVFOKDUNK-UHFFFAOYSA-N
• XLogP: 4.56
• 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	821.30
LogP ≤ 5	4.56
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-[5-chloro-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]-3-pyridinyl]-3-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)urea?

The IUPAC name of 1-[5-chloro-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]-3-pyridinyl]-3-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)urea (CID 169161632) is 1-[5-chloro-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]-3-pyridinyl]-3-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)urea.

What is the SMILES notation for 1-[5-chloro-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]-3-pyridinyl]-3-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)urea?

The canonical SMILES for 1-[5-chloro-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]-3-pyridinyl]-3-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)urea is O=C1CCC(N2Cc3cc(N4CCN(C(=O)CCCCCc5nc(-c6ncc(NC(=O)Nc7cnc8ccnn8c7C7CC7)cc6Cl)no5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 1-[5-chloro-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]-3-pyridinyl]-3-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)urea?

The InChIKey is KWODDVVFOKDUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41ClN12O6/c41-28-19-25(45-40(58)46-29-21-42-31-12-13-44-53(31)36(29)23-6-7-23)20-43-35(28)37-48-33(59-49-37)4-2-1-3-5-34(55)51-16-14-50(15-17-51)26-8-9-27-24(18-26)22-52(39(27)57)30-10-11-32(54)47-38(30)56/h8-9,12-13,18-21,23,30H,1-7,10-11,14-17,22H2,(H2,45,46,58)(H,47,54,56).

What are the key properties of 1-[5-chloro-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]-3-pyridinyl]-3-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)urea?

1-[5-chloro-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]-3-pyridinyl]-3-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)urea has a molecular weight of 821.30 g/mol, XLogP of 4.56, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-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]-3-pyridinyl]-3-(7-cyclopropylpyrazolo[1,5-a]pyrimidin-6-yl)urea is sourced from PubChem (CID 169161632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).