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

C41H47F3N12O5S — CID 168872275

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

N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide (PubChem CID 168872275) has the molecular formula C41H47F3N12O5S and a molecular weight of 876.97 g/mol. Its IUPAC name is N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
• PubChem CID: 168872275
• Molecular Formula: C41H47F3N12O5S
• Molecular Weight: 876.97 g/mol
• Exact Mass: 876.35
• IUPAC Name: N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
• SMILES: CN(c1nccnc1CNc1nc(Nc2ccc(N3CCC(N4CCN(Cc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
• InChI: InChI=1S/C41H47F3N12O5S/c1-52(62(2,60)61)37-33(45-13-14-46-37)23-47-36-32(41(42,43)44)22-48-40(51-36)49-28-4-6-29(7-5-28)54-15-11-30(12-16-54)55-19-17-53(18-20-55)24-26-3-8-31-27(21-26)25-56(39(31)59)34-9-10-35(57)50-38(34)58/h3-8,13-14,21-22,30,34H,9-12,15-20,23-25H2,1-2H3,(H,50,57,58)(H2,47,48,49,51)
• InChIKey: OGPVFUILDDDBHQ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 189.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.97
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide (CID 168872275) is N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide is CN(c1nccnc1CNc1nc(Nc2ccc(N3CCC(N4CCN(Cc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O.

What is the InChIKey of N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide?

The InChIKey is OGPVFUILDDDBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F3N12O5S/c1-52(62(2,60)61)37-33(45-13-14-46-37)23-47-36-32(41(42,43)44)22-48-40(51-36)49-28-4-6-29(7-5-28)54-15-11-30(12-16-54)55-19-17-53(18-20-55)24-26-3-8-31-27(21-26)25-56(39(31)59)34-9-10-35(57)50-38(34)58/h3-8,13-14,21-22,30,34H,9-12,15-20,23-25H2,1-2H3,(H,50,57,58)(H2,47,48,49,51).

What are the key properties of N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide?

N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 876.97 g/mol, XLogP of 3.58, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 168872275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).