5-[4-[9-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecane-3-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide

C43H51FN10O6S2 — CID 172569686

IUPAC5-[4-[9-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecane-3-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CCC4(CC3)CCN(C(=O)C3CCN(c5ccc(C(=O)N[C@@H]6CCC(=O)NC6=O)nc5)CC3)CC4)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C43H51FN10O6S2/c1-2-24-62(59,60)52-30-5-3-4-29(35(30)44)36-37(31-12-19-46-42(45)49-31)61-40(51-36)26-10-15-43(16-11-26)17-22-54(23-18-43)41(58)27-13-20-53(21-14-27)28-6-7-32(47-25-28)38(56)48-33-8-9-34(55)50-39(33)57/h3-7,12,19,25-27,33,52H,2,8-11,13-18,20-24H2,1H3,(H,48,56)(H2,45,46,49)(H,50,55,57)/t33-/m1/s1
InChIKeyOPPUJKBOUNXPNA-MGBGTMOVSA-N
MW887.08 g/mol
LogP5.25
Rot. Bonds11

About 5-[4-[9-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecane-3-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide

5-[4-[9-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecane-3-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide (PubChem CID 172569686) has the molecular formula C43H51FN10O6S2 and a molecular weight of 887.08 g/mol. Its IUPAC name is 5-[4-[9-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecane-3-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[9-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecane-3-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide
PubChem CID172569686
Molecular FormulaC43H51FN10O6S2
Molecular Weight887.08 g/mol
Exact Mass886.34
IUPAC Name5-[4-[9-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecane-3-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CCC4(CC3)CCN(C(=O)C3CCN(c5ccc(C(=O)N[C@@H]6CCC(=O)NC6=O)nc5)CC3)CC4)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C43H51FN10O6S2/c1-2-24-62(59,60)52-30-5-3-4-29(35(30)44)36-37(31-12-19-46-42(45)49-31)61-40(51-36)26-10-15-43(16-11-26)17-22-54(23-18-43)41(58)27-13-20-53(21-14-27)28-6-7-32(47-25-28)38(56)48-33-8-9-34(55)50-39(33)57/h3-7,12,19,25-27,33,52H,2,8-11,13-18,20-24H2,1H3,(H,48,56)(H2,45,46,49)(H,50,55,57)/t33-/m1/s1
InChIKeyOPPUJKBOUNXPNA-MGBGTMOVSA-N
XLogP5.25
TPSA222.57 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.08
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[4-[9-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecane-3-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[9-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecane-3-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[4-[9-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecane-3-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide (CID 172569686) is 5-[4-[9-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecane-3-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[9-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecane-3-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[4-[9-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecane-3-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCC4(CC3)CCN(C(=O)C3CCN(c5ccc(C(=O)N[C@@H]6CCC(=O)NC6=O)nc5)CC3)CC4)sc2-c2ccnc(N)n2)c1F.
What is the InChIKey of 5-[4-[9-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecane-3-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide?
The InChIKey is OPPUJKBOUNXPNA-MGBGTMOVSA-N. The full InChI is InChI=1S/C43H51FN10O6S2/c1-2-24-62(59,60)52-30-5-3-4-29(35(30)44)36-37(31-12-19-46-42(45)49-31)61-40(51-36)26-10-15-43(16-11-26)17-22-54(23-18-43)41(58)27-13-20-53(21-14-27)28-6-7-32(47-25-28)38(56)48-33-8-9-34(55)50-39(33)57/h3-7,12,19,25-27,33,52H,2,8-11,13-18,20-24H2,1H3,(H,48,56)(H2,45,46,49)(H,50,55,57)/t33-/m1/s1.
What are the key properties of 5-[4-[9-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecane-3-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide?
5-[4-[9-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecane-3-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide has a molecular weight of 887.08 g/mol, XLogP of 5.25, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[9-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]-3-azaspiro[5.5]undecane-3-carbonyl]piperidin-1-yl]-N-[(3R)-2,6-dioxopiperidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 172569686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).