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

C37H40FN11O6S — CID 168871181

IUPACN-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(Cc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nn2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C37H40FN11O6S/c1-21-19-39-36(43-32(21)40-23-6-5-7-24(17-23)56(54,55)46-37(2,3)4)41-29-9-10-30(45-44-29)48-14-12-47(13-15-48)20-22-16-25-26(18-27(22)38)35(53)49(34(25)52)28-8-11-31(50)42-33(28)51/h5-7,9-10,16-19,28,46H,8,11-15,20H2,1-4H3,(H,42,50,51)(H2,39,40,41,43,44)
InChIKeyFLPTVWROCHEDHX-UHFFFAOYSA-N
MW785.86 g/mol
LogP3.00
Rot. Bonds10

About N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-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)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 168871181) has the molecular formula C37H40FN11O6S and a molecular weight of 785.86 g/mol. Its IUPAC name is N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-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)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID168871181
Molecular FormulaC37H40FN11O6S
Molecular Weight785.86 g/mol
Exact Mass785.29
IUPAC NameN-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(Cc4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nn2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C37H40FN11O6S/c1-21-19-39-36(43-32(21)40-23-6-5-7-24(17-23)56(54,55)46-37(2,3)4)41-29-9-10-30(45-44-29)48-14-12-47(13-15-48)20-22-16-25-26(18-27(22)38)35(53)49(34(25)52)28-8-11-31(50)42-33(28)51/h5-7,9-10,16-19,28,46H,8,11-15,20H2,1-4H3,(H,42,50,51)(H2,39,40,41,43,44)
InChIKeyFLPTVWROCHEDHX-UHFFFAOYSA-N
XLogP3.00
TPSA211.82 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.86
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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)-6-fluoro-1,3-dioxoisoindol-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)-6-fluoro-1,3-dioxoisoindol-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)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (CID 168871181) is N-tert-butyl-3-[[2-[[6-[4-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-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)-6-fluoro-1,3-dioxoisoindol-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)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(N3CCN(Cc4cc5c(cc4F)C(=O)N(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)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is FLPTVWROCHEDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN11O6S/c1-21-19-39-36(43-32(21)40-23-6-5-7-24(17-23)56(54,55)46-37(2,3)4)41-29-9-10-30(45-44-29)48-14-12-47(13-15-48)20-22-16-25-26(18-27(22)38)35(53)49(34(25)52)28-8-11-31(50)42-33(28)51/h5-7,9-10,16-19,28,46H,8,11-15,20H2,1-4H3,(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)-6-fluoro-1,3-dioxoisoindol-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)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 785.86 g/mol, XLogP of 3.00, 10 rotatable bonds, 4 hydrogen bond donors, and 14 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)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]pyridazin-3-yl]amino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 168871181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).