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

C38H42F3N11O5S — CID 168871037

About N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl-methylamino]piperidin-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)-3-oxo-1H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide (PubChem CID 168871037) has the molecular formula C38H42F3N11O5S and a molecular weight of 821.89 g/mol. Its IUPAC name is N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl-methylamino]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-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
• PubChem CID: 168871037
• Molecular Formula: C38H42F3N11O5S
• Molecular Weight: 821.89 g/mol
• Exact Mass: 821.30
• IUPAC Name: N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
• SMILES: CN(Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)C1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCc4nccnc4N(C)S(C)(=O)=O)n3)cc2)CC1
• InChI: InChI=1S/C38H42F3N11O5S/c1-49(21-23-4-5-24-22-52(36(55)28(24)18-23)31-10-11-32(53)47-35(31)54)26-12-16-51(17-13-26)27-8-6-25(7-9-27)46-37-45-19-29(38(39,40)41)33(48-37)44-20-30-34(43-15-14-42-30)50(2)58(3,56)57/h4-9,14-15,18-19,26,31H,10-13,16-17,20-22H2,1-3H3,(H,47,53,54)(H2,44,45,46,48)
• InChIKey: QQYDBLMMSMCAQR-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 185.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.89
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl-methylamino]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-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide (CID 168871037) is N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl-methylamino]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-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl-methylamino]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-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide is CN(Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)C1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCc4nccnc4N(C)S(C)(=O)=O)n3)cc2)CC1.

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

The InChIKey is QQYDBLMMSMCAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N11O5S/c1-49(21-23-4-5-24-22-52(36(55)28(24)18-23)31-10-11-32(53)47-35(31)54)26-12-16-51(17-13-26)27-8-6-25(7-9-27)46-37-45-19-29(38(39,40)41)33(48-37)44-20-30-34(43-15-14-42-30)50(2)58(3,56)57/h4-9,14-15,18-19,26,31H,10-13,16-17,20-22H2,1-3H3,(H,47,53,54)(H2,44,45,46,48).

What are the key properties of N-[3-[[[2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl-methylamino]piperidin-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)-3-oxo-1H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 821.89 g/mol, XLogP of 3.90, 12 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)-3-oxo-1H-isoindol-5-yl]methyl-methylamino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 168871037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).