N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide

C36H37F4N11O5S — CID 168871807

IUPACN-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
SMILESCN(c1nccnc1CNc1nc(Nc2ccc(N3CCN(Cc4cc(F)c5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C36H37F4N11O5S/c1-48(57(2,55)56)32-27(41-9-10-42-32)18-43-31-25(36(38,39)40)17-44-35(47-31)45-23-3-5-24(6-4-23)50-13-11-49(12-14-50)19-21-15-22-20-51(34(54)30(22)26(37)16-21)28-7-8-29(52)46-33(28)53/h3-6,9-10,15-17,28H,7-8,11-14,18-20H2,1-2H3,(H,46,52,53)(H2,43,44,45,47)
InChIKeyYLCGKGNZDJHEBE-UHFFFAOYSA-N
MW811.82 g/mol
LogP3.26
Rot. Bonds11

About N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide

N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide (PubChem CID 168871807) has the molecular formula C36H37F4N11O5S and a molecular weight of 811.82 g/mol. Its IUPAC name is N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
PubChem CID168871807
Molecular FormulaC36H37F4N11O5S
Molecular Weight811.82 g/mol
Exact Mass811.26
IUPAC NameN-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
SMILESCN(c1nccnc1CNc1nc(Nc2ccc(N3CCN(Cc4cc(F)c5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C36H37F4N11O5S/c1-48(57(2,55)56)32-27(41-9-10-42-32)18-43-31-25(36(38,39)40)17-44-35(47-31)45-23-3-5-24(6-4-23)50-13-11-49(12-14-50)19-21-15-22-20-51(34(54)30(22)26(37)16-21)28-7-8-29(52)46-33(28)53/h3-6,9-10,15-17,28H,7-8,11-14,18-20H2,1-2H3,(H,46,52,53)(H2,43,44,45,47)
InChIKeyYLCGKGNZDJHEBE-UHFFFAOYSA-N
XLogP3.26
TPSA185.96 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.82
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide (CID 168871807) is N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide is CN(c1nccnc1CNc1nc(Nc2ccc(N3CCN(Cc4cc(F)c5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is YLCGKGNZDJHEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F4N11O5S/c1-48(57(2,55)56)32-27(41-9-10-42-32)18-43-31-25(36(38,39)40)17-44-35(47-31)45-23-3-5-24(6-4-23)50-13-11-49(12-14-50)19-21-15-22-20-51(34(54)30(22)26(37)16-21)28-7-8-29(52)46-33(28)53/h3-6,9-10,15-17,28H,7-8,11-14,18-20H2,1-2H3,(H,46,52,53)(H2,43,44,45,47).
What are the key properties of N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide?
N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 811.82 g/mol, XLogP of 3.26, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 168871807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).