tert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate

C36H44FN7O5S2 — CID 172570081

IUPACtert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)n2)c1F
InChIInChI=1S/C36H44FN7O5S2/c1-8-22-51(47,48)42-26-11-9-10-25(28(26)37)29-30(50-32(41-29)35(2,3)4)27-16-17-38-33(40-27)39-24-14-12-23(13-15-24)31(45)43-18-20-44(21-19-43)34(46)49-36(5,6)7/h9-17,42H,8,18-22H2,1-7H3,(H,38,39,40)
InChIKeyCYNFWBYCSVALJH-UHFFFAOYSA-N
MW737.92 g/mol
LogP7.29
Rot. Bonds9

About tert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate (PubChem CID 172570081) has the molecular formula C36H44FN7O5S2 and a molecular weight of 737.92 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
PubChem CID172570081
Molecular FormulaC36H44FN7O5S2
Molecular Weight737.92 g/mol
Exact Mass737.28
IUPAC Nametert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)n2)c1F
InChIInChI=1S/C36H44FN7O5S2/c1-8-22-51(47,48)42-26-11-9-10-25(28(26)37)29-30(50-32(41-29)35(2,3)4)27-16-17-38-33(40-27)39-24-14-12-23(13-15-24)31(45)43-18-20-44(21-19-43)34(46)49-36(5,6)7/h9-17,42H,8,18-22H2,1-7H3,(H,38,39,40)
InChIKeyCYNFWBYCSVALJH-UHFFFAOYSA-N
XLogP7.29
TPSA146.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.92
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 70652006
N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172569915
N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide;hydrochloride
CID 178178928
tert-butyl 4-[2-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate
CID 172570267
N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 178178796
N-[3-[2-tert-butyl-5-[2-[[(3R)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172570452
N-[3-[2-tert-butyl-5-[2-[4-[1-[2-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]oxyacetyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172570216
N-[3-[2-tert-butyl-5-[2-[4-[1-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172569757
tert-butyl 4-[4-[4-[2-fluoro-3-(propylsulfonylamino)phenyl]-3-pyridin-4-ylpyrazol-1-yl]benzoyl]piperazine-1-carboxylate
CID 172570191
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
N-[3-[2-tert-butyl-5-[2-[4-[4-[[1-[5-[(3S)-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 178178766
N-[3-[2-tert-butyl-5-[2-[[1-[[1-[2-[(3S)-1-[4-(2,6-dioxopiperidin-3-yl)phenyl]pyrrolidin-3-yl]acetyl]piperidin-4-yl]methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 178178707

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate (CID 172570081) is tert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate is CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)n2)c1F.
What is the InChIKey of tert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is CYNFWBYCSVALJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN7O5S2/c1-8-22-51(47,48)42-26-11-9-10-25(28(26)37)29-30(50-32(41-29)35(2,3)4)27-16-17-38-33(40-27)39-24-14-12-23(13-15-24)31(45)43-18-20-44(21-19-43)34(46)49-36(5,6)7/h9-17,42H,8,18-22H2,1-7H3,(H,38,39,40).
What are the key properties of tert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 737.92 g/mol, XLogP of 7.29, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 172570081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).