4-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzonitrile

C39H42ClFN10O6S — CID 171565420

IUPAC4-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(Nc3ncc(Cl)cn3)CC2)cc1N1CCC(CN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C39H42ClFN10O6S/c40-26-21-43-39(44-22-26)45-27-7-11-50(12-8-27)58(56,57)28-2-1-25(20-42)33(17-28)48-9-5-24(6-10-48)23-47-13-15-49(16-14-47)34-19-30-29(18-31(34)41)37(54)51(38(30)55)32-3-4-35(52)46-36(32)53/h1-2,17-19,21-22,24,27,32H,3-16,23H2,(H,43,44,45)(H,46,52,53)
InChIKeyAHDPEECICYHBEF-UHFFFAOYSA-N
MW833.35 g/mol
LogP2.85
Rot. Bonds9

About 4-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzonitrile

4-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzonitrile (PubChem CID 171565420) has the molecular formula C39H42ClFN10O6S and a molecular weight of 833.35 g/mol. Its IUPAC name is 4-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzonitrile
PubChem CID171565420
Molecular FormulaC39H42ClFN10O6S
Molecular Weight833.35 g/mol
Exact Mass832.27
IUPAC Name4-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(Nc3ncc(Cl)cn3)CC2)cc1N1CCC(CN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C39H42ClFN10O6S/c40-26-21-43-39(44-22-26)45-27-7-11-50(12-8-27)58(56,57)28-2-1-25(20-42)33(17-28)48-9-5-24(6-10-48)23-47-13-15-49(16-14-47)34-19-30-29(18-31(34)41)37(54)51(38(30)55)32-3-4-35(52)46-36(32)53/h1-2,17-19,21-22,24,27,32H,3-16,23H2,(H,43,44,45)(H,46,52,53)
InChIKeyAHDPEECICYHBEF-UHFFFAOYSA-N
XLogP2.85
TPSA192.25 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.35
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzonitrile (CID 171565420) is 4-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzonitrile is N#Cc1ccc(S(=O)(=O)N2CCC(Nc3ncc(Cl)cn3)CC2)cc1N1CCC(CN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.
What is the InChIKey of 4-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzonitrile?
The InChIKey is AHDPEECICYHBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42ClFN10O6S/c40-26-21-43-39(44-22-26)45-27-7-11-50(12-8-27)58(56,57)28-2-1-25(20-42)33(17-28)48-9-5-24(6-10-48)23-47-13-15-49(16-14-47)34-19-30-29(18-31(34)41)37(54)51(38(30)55)32-3-4-35(52)46-36(32)53/h1-2,17-19,21-22,24,27,32H,3-16,23H2,(H,43,44,45)(H,46,52,53).
What are the key properties of 4-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzonitrile?
4-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzonitrile has a molecular weight of 833.35 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 171565420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).