2-[[5-bromo-2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-sulfanyl-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]sulfonyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

C36H37BrFN9O5S2 — CID 176674235

About 2-[[5-bromo-2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-sulfanyl-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]sulfonyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[5-bromo-2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-sulfanyl-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]sulfonyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 176674235) has the molecular formula C36H37BrFN9O5S2 and a molecular weight of 838.79 g/mol. Its IUPAC name is 2-[[5-bromo-2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-sulfanyl-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]sulfonyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-sulfanyl-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]sulfonyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 176674235
• Molecular Formula: C36H37BrFN9O5S2
• Molecular Weight: 838.79 g/mol
• Exact Mass: 837.15
• IUPAC Name: 2-[[5-bromo-2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-sulfanyl-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]sulfonyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: Cc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)C(S)N(C3CCC(=O)NC3=O)C4)CC2)ccc1Nc1ncc(Br)c(Nc2cccc(F)c2C(N)=O)n1
• InChI: InChI=1S/C36H37BrFN9O5S2/c1-20-15-23(7-8-27(20)42-36-40-17-25(37)33(44-36)41-28-4-2-3-26(38)31(28)32(39)49)54(51,52)46-13-11-45(12-14-46)18-21-5-6-22-19-47(35(53)24(22)16-21)29-9-10-30(48)43-34(29)50/h2-8,15-17,29,35,53H,9-14,18-19H2,1H3,(H2,39,49)(H,43,48,50)(H2,40,41,42,44)
• InChIKey: CIPNEKUEJRAHMD-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 182.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.79
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-sulfanyl-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]sulfonyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[5-bromo-2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-sulfanyl-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]sulfonyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 176674235) is 2-[[5-bromo-2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-sulfanyl-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]sulfonyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

What is the SMILES notation for 2-[[5-bromo-2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-sulfanyl-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]sulfonyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The canonical SMILES for 2-[[5-bromo-2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-sulfanyl-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]sulfonyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is Cc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)C(S)N(C3CCC(=O)NC3=O)C4)CC2)ccc1Nc1ncc(Br)c(Nc2cccc(F)c2C(N)=O)n1.

What is the InChIKey of 2-[[5-bromo-2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-sulfanyl-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]sulfonyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is CIPNEKUEJRAHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37BrFN9O5S2/c1-20-15-23(7-8-27(20)42-36-40-17-25(37)33(44-36)41-28-4-2-3-26(38)31(28)32(39)49)54(51,52)46-13-11-45(12-14-46)18-21-5-6-22-19-47(35(53)24(22)16-21)29-9-10-30(48)43-34(29)50/h2-8,15-17,29,35,53H,9-14,18-19H2,1H3,(H2,39,49)(H,43,48,50)(H2,40,41,42,44).

What are the key properties of 2-[[5-bromo-2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-sulfanyl-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]sulfonyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

2-[[5-bromo-2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-sulfanyl-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]sulfonyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 838.79 g/mol, XLogP of 4.33, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-2-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-3-sulfanyl-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]sulfonyl-2-methylanilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 176674235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).