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

C39H41ClN12O6 — CID 169161480

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

1-[5-chloro-6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea (PubChem CID 169161480) has the molecular formula C39H41ClN12O6 and a molecular weight of 809.29 g/mol. Its IUPAC name is 1-[5-chloro-6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea.

Molecular Properties

• Compound Name: 1-[5-chloro-6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
• PubChem CID: 169161480
• Molecular Formula: C39H41ClN12O6
• Molecular Weight: 809.29 g/mol
• Exact Mass: 808.30
• IUPAC Name: 1-[5-chloro-6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea
• SMILES: CC(C)c1c(NC(=O)Nc2cnc(-c3noc(CCCCC(=O)N4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)n3)c(Cl)c2)cnc2ccnn12
• InChI: InChI=1S/C39H41ClN12O6/c1-22(2)35-28(20-41-30-11-12-43-52(30)35)45-39(57)44-24-18-27(40)34(42-19-24)36-47-32(58-48-36)5-3-4-6-33(54)50-15-13-49(14-16-50)25-7-8-26-23(17-25)21-51(38(26)56)29-9-10-31(53)46-37(29)55/h7-8,11-12,17-20,22,29H,3-6,9-10,13-16,21H2,1-2H3,(H2,44,45,57)(H,46,53,55)
• InChIKey: ZTNJPAVQWJGXEC-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 213.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.29
LogP ≤ 5	4.42
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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea?

The IUPAC name of 1-[5-chloro-6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea (CID 169161480) is 1-[5-chloro-6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea.

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

The canonical SMILES for 1-[5-chloro-6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea is CC(C)c1c(NC(=O)Nc2cnc(-c3noc(CCCCC(=O)N4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)n3)c(Cl)c2)cnc2ccnn12.

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

The InChIKey is ZTNJPAVQWJGXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClN12O6/c1-22(2)35-28(20-41-30-11-12-43-52(30)35)45-39(57)44-24-18-27(40)34(42-19-24)36-47-32(58-48-36)5-3-4-6-33(54)50-15-13-49(14-16-50)25-7-8-26-23(17-25)21-51(38(26)56)29-9-10-31(53)46-37(29)55/h7-8,11-12,17-20,22,29H,3-6,9-10,13-16,21H2,1-2H3,(H2,44,45,57)(H,46,53,55).

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

1-[5-chloro-6-[5-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea has a molecular weight of 809.29 g/mol, XLogP of 4.42, 11 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-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-5-oxopentyl]-1,2,4-oxadiazol-3-yl]-3-pyridinyl]-3-(7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)urea is sourced from PubChem (CID 169161480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).