N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C45H57FN8O5S2 — CID 178178990

IUPACN-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(CC4CCN(CC5CCC(Oc6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C45H57FN8O5S2/c1-2-26-61(57,58)52-37-5-3-4-36(40(37)46)41-42(38-16-21-48-45(47)49-38)60-44(51-41)32-19-24-54(25-20-32)28-30-17-22-53(23-18-30)27-29-6-10-33(11-7-29)59-34-12-8-31(9-13-34)35-14-15-39(55)50-43(35)56/h3-5,8-9,12-13,16,21,29-30,32-33,35,52H,2,6-7,10-11,14-15,17-20,22-28H2,1H3,(H2,47,48,49)(H,50,55,56)/t29?,33?,35-/m0/s1
InChIKeyXHXKYOHLCVLELD-ISEJWESUSA-N
MW873.13 g/mol
LogP7.19
Rot. Bonds14

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 178178990) has the molecular formula C45H57FN8O5S2 and a molecular weight of 873.13 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID178178990
Molecular FormulaC45H57FN8O5S2
Molecular Weight873.13 g/mol
Exact Mass872.39
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(CC4CCN(CC5CCC(Oc6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C45H57FN8O5S2/c1-2-26-61(57,58)52-37-5-3-4-36(40(37)46)41-42(38-16-21-48-45(47)49-38)60-44(51-41)32-19-24-54(25-20-32)28-30-17-22-53(23-18-30)27-29-6-10-33(11-7-29)59-34-12-8-31(9-13-34)35-14-15-39(55)50-43(35)56/h3-5,8-9,12-13,16,21,29-30,32-33,35,52H,2,6-7,10-11,14-15,17-20,22-28H2,1H3,(H2,47,48,49)(H,50,55,56)/t29?,33?,35-/m0/s1
InChIKeyXHXKYOHLCVLELD-ISEJWESUSA-N
XLogP7.19
TPSA172.74 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.13
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 178178990) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(CC4CCN(CC5CCC(Oc6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F.
What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is XHXKYOHLCVLELD-ISEJWESUSA-N. The full InChI is InChI=1S/C45H57FN8O5S2/c1-2-26-61(57,58)52-37-5-3-4-36(40(37)46)41-42(38-16-21-48-45(47)49-38)60-44(51-41)32-19-24-54(25-20-32)28-30-17-22-53(23-18-30)27-29-6-10-33(11-7-29)59-34-12-8-31(9-13-34)35-14-15-39(55)50-43(35)56/h3-5,8-9,12-13,16,21,29-30,32-33,35,52H,2,6-7,10-11,14-15,17-20,22-28H2,1H3,(H2,47,48,49)(H,50,55,56)/t29?,33?,35-/m0/s1.
What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 873.13 g/mol, XLogP of 7.19, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-[1-[[1-[[4-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenoxy]cyclohexyl]methyl]piperidin-4-yl]methyl]piperidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 178178990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).