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

C41H49F3N12O4S2 — CID 176674018

About N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-sulfanyl-1,3-dihydroisoindol-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-sulfanyl-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide (PubChem CID 176674018) has the molecular formula C41H49F3N12O4S2 and a molecular weight of 895.05 g/mol. Its IUPAC name is N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-sulfanyl-1,3-dihydroisoindol-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-sulfanyl-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
• PubChem CID: 176674018
• Molecular Formula: C41H49F3N12O4S2
• Molecular Weight: 895.05 g/mol
• Exact Mass: 894.34
• IUPAC Name: N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-sulfanyl-1,3-dihydroisoindol-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)C6S)CC4)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
• InChI: InChI=1S/C41H49F3N12O4S2/c1-52(62(2,59)60)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)61)34-9-10-35(57)50-38(34)58/h3-8,13-14,21-22,30,34,39,61H,9-12,15-20,23-25H2,1-2H3,(H,50,57,58)(H2,47,48,49,51)
• InChIKey: AJQGWPCZWFNGNN-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 172.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.05
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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-sulfanyl-1,3-dihydroisoindol-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-sulfanyl-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide (CID 176674018) is N-[3-[[[2-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-sulfanyl-1,3-dihydroisoindol-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-sulfanyl-1,3-dihydroisoindol-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-sulfanyl-1,3-dihydroisoindol-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)C6S)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-sulfanyl-1,3-dihydroisoindol-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 AJQGWPCZWFNGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F3N12O4S2/c1-52(62(2,59)60)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)61)34-9-10-35(57)50-38(34)58/h3-8,13-14,21-22,30,34,39,61H,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-sulfanyl-1,3-dihydroisoindol-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-sulfanyl-1,3-dihydroisoindol-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 895.05 g/mol, XLogP of 4.37, 12 rotatable bonds, 4 hydrogen bond donors, and 15 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-sulfanyl-1,3-dihydroisoindol-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 176674018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).