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

C46H55FN10O4S2 — CID 178179026

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

N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 178179026) has the molecular formula C46H55FN10O4S2 and a molecular weight of 895.14 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 178179026
• Molecular Formula: C46H55FN10O4S2
• Molecular Weight: 895.14 g/mol
• Exact Mass: 894.38
• IUPAC Name: N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(N4CCN(CC5CCN(c6ccc([C@H]7CCC(=O)NC7=O)cn6)CC5)CC4)cc3)n2)c1F
• InChI: InChI=1S/C46H55FN10O4S2/c1-5-27-63(60,61)54-36-8-6-7-35(40(36)47)41-42(62-44(53-41)46(2,3)4)37-17-20-48-45(51-37)50-32-10-12-33(13-11-32)56-25-23-55(24-26-56)29-30-18-21-57(22-19-30)38-15-9-31(28-49-38)34-14-16-39(58)52-43(34)59/h6-13,15,17,20,28,30,34,54H,5,14,16,18-19,21-27,29H2,1-4H3,(H,48,50,51)(H,52,58,59)/t34-/m1/s1
• InChIKey: DLOJEAAMAZQUOO-UUWRZZSWSA-N
• XLogP: 7.55
• TPSA: 165.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.14
LogP ≤ 5	7.55
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-tert-butyl-5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 178179026) is N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

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

The canonical SMILES for N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(N4CCN(CC5CCN(c6ccc([C@H]7CCC(=O)NC7=O)cn6)CC5)CC4)cc3)n2)c1F.

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

The InChIKey is DLOJEAAMAZQUOO-UUWRZZSWSA-N. The full InChI is InChI=1S/C46H55FN10O4S2/c1-5-27-63(60,61)54-36-8-6-7-35(40(36)47)41-42(62-44(53-41)46(2,3)4)37-17-20-48-45(51-37)50-32-10-12-33(13-11-32)56-25-23-55(24-26-56)29-30-18-21-57(22-19-30)38-15-9-31(28-49-38)34-14-16-39(58)52-43(34)59/h6-13,15,17,20,28,30,34,54H,5,14,16,18-19,21-27,29H2,1-4H3,(H,48,50,51)(H,52,58,59)/t34-/m1/s1.

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

N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 895.14 g/mol, XLogP of 7.55, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 178179026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).