N-[3-[5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C44H51FN10O4S2 — CID 178178741

About N-[3-[5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 178178741) has the molecular formula C44H51FN10O4S2 and a molecular weight of 867.09 g/mol. Its IUPAC name is N-[3-[5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 178178741
• Molecular Formula: C44H51FN10O4S2
• Molecular Weight: 867.09 g/mol
• Exact Mass: 866.35
• IUPAC Name: N-[3-[5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C)sc2-c2ccnc(Nc3ccc(N4CCN(CC5(C)CCN(c6ccc([C@H]7CCC(=O)NC7=O)cn6)CC5)CC4)cc3)n2)c1F
• InChI: InChI=1S/C44H51FN10O4S2/c1-4-26-61(58,59)52-35-7-5-6-34(39(35)45)40-41(60-29(2)48-40)36-16-19-46-43(50-36)49-31-9-11-32(12-10-31)54-24-22-53(23-25-54)28-44(3)17-20-55(21-18-44)37-14-8-30(27-47-37)33-13-15-38(56)51-42(33)57/h5-12,14,16,19,27,33,52H,4,13,15,17-18,20-26,28H2,1-3H3,(H,46,49,50)(H,51,56,57)/t33-/m1/s1
• InChIKey: SWJKALAHYWEEGN-MGBGTMOVSA-N
• XLogP: 6.95
• TPSA: 165.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.09
LogP ≤ 5	6.95
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-[5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 178178741) is N-[3-[5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C)sc2-c2ccnc(Nc3ccc(N4CCN(CC5(C)CCN(c6ccc([C@H]7CCC(=O)NC7=O)cn6)CC5)CC4)cc3)n2)c1F.

What is the InChIKey of N-[3-[5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The InChIKey is SWJKALAHYWEEGN-MGBGTMOVSA-N. The full InChI is InChI=1S/C44H51FN10O4S2/c1-4-26-61(58,59)52-35-7-5-6-34(39(35)45)40-41(60-29(2)48-40)36-16-19-46-43(50-36)49-31-9-11-32(12-10-31)54-24-22-53(23-25-54)28-44(3)17-20-55(21-18-44)37-14-8-30(27-47-37)33-13-15-38(56)51-42(33)57/h5-12,14,16,19,27,33,52H,4,13,15,17-18,20-26,28H2,1-3H3,(H,46,49,50)(H,51,56,57)/t33-/m1/s1.

What are the key properties of N-[3-[5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

N-[3-[5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 867.09 g/mol, XLogP of 6.95, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 178178741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).