N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide

C37H43N11O5S — CID 168870901

About N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide

N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 168870901) has the molecular formula C37H43N11O5S and a molecular weight of 753.89 g/mol. Its IUPAC name is N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
• PubChem CID: 168870901
• Molecular Formula: C37H43N11O5S
• Molecular Weight: 753.89 g/mol
• Exact Mass: 753.32
• IUPAC Name: N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
• SMILES: Cc1cnc(Nc2ccc(N3CCN(Cc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)nn2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C37H43N11O5S/c1-23-20-38-36(42-33(23)39-26-6-5-7-27(19-26)54(52,53)45-37(2,3)4)40-30-11-12-31(44-43-30)47-16-14-46(15-17-47)21-24-8-9-28-25(18-24)22-48(35(28)51)29-10-13-32(49)41-34(29)50/h5-9,11-12,18-20,29,45H,10,13-17,21-22H2,1-4H3,(H,41,49,50)(H2,38,39,40,42,43)
• InChIKey: JZXUBLRNKNBVNO-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 194.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.89
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?

The IUPAC name of N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (CID 168870901) is N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?

The canonical SMILES for N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(N3CCN(Cc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)nn2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?

The InChIKey is JZXUBLRNKNBVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N11O5S/c1-23-20-38-36(42-33(23)39-26-6-5-7-27(19-26)54(52,53)45-37(2,3)4)40-30-11-12-31(44-43-30)47-16-14-46(15-17-47)21-24-8-9-28-25(18-24)22-48(35(28)51)29-10-13-32(49)41-34(29)50/h5-9,11-12,18-20,29,45H,10,13-17,21-22H2,1-4H3,(H,41,49,50)(H2,38,39,40,42,43).

What are the key properties of N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?

N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 753.89 g/mol, XLogP of 3.22, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 168870901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).