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

C37H42FN11O5S — CID 168871350

IUPACN-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(Cc4ccc5c(c4F)CN(C4CCC(=O)NC4=O)C5=O)CC3)nn2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C37H42FN11O5S/c1-22-19-39-36(43-33(22)40-24-6-5-7-25(18-24)55(53,54)46-37(2,3)4)41-29-11-12-30(45-44-29)48-16-14-47(15-17-48)20-23-8-9-26-27(32(23)38)21-49(35(26)52)28-10-13-31(50)42-34(28)51/h5-9,11-12,18-19,28,46H,10,13-17,20-21H2,1-4H3,(H,42,50,51)(H2,39,40,41,43,44)
InChIKeyZCXSMIXYOBXXMG-UHFFFAOYSA-N
MW771.88 g/mol
LogP3.36
Rot. Bonds10

About N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-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)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 168871350) has the molecular formula C37H42FN11O5S and a molecular weight of 771.88 g/mol. Its IUPAC name is N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID168871350
Molecular FormulaC37H42FN11O5S
Molecular Weight771.88 g/mol
Exact Mass771.31
IUPAC NameN-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(Cc4ccc5c(c4F)CN(C4CCC(=O)NC4=O)C5=O)CC3)nn2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C37H42FN11O5S/c1-22-19-39-36(43-33(22)40-24-6-5-7-25(18-24)55(53,54)46-37(2,3)4)41-29-11-12-30(45-44-29)48-16-14-47(15-17-48)20-23-8-9-26-27(32(23)38)21-49(35(26)52)28-10-13-31(50)42-34(28)51/h5-9,11-12,18-19,28,46H,10,13-17,20-21H2,1-4H3,(H,42,50,51)(H2,39,40,41,43,44)
InChIKeyZCXSMIXYOBXXMG-UHFFFAOYSA-N
XLogP3.36
TPSA194.75 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.88
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-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)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (CID 168871350) is N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-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)-4-fluoro-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)-4-fluoro-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(c4F)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)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is ZCXSMIXYOBXXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN11O5S/c1-22-19-39-36(43-33(22)40-24-6-5-7-25(18-24)55(53,54)46-37(2,3)4)41-29-11-12-30(45-44-29)48-16-14-47(15-17-48)20-23-8-9-26-27(32(23)38)21-49(35(26)52)28-10-13-31(50)42-34(28)51/h5-9,11-12,18-19,28,46H,10,13-17,20-21H2,1-4H3,(H,42,50,51)(H2,39,40,41,43,44).
What are the key properties of N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-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)-4-fluoro-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 771.88 g/mol, XLogP of 3.36, 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)-4-fluoro-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 168871350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).