tert-butyl 4-[4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C29H40FN7O4S2 — CID 172570400

IUPACtert-butyl 4-[4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCN(C)S(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)sc2-c2ccnc(NC(C)C)n2)c1F
InChIInChI=1S/C29H40FN7O4S2/c1-8-36(7)43(39,40)35-21-11-9-10-20(23(21)30)24-25(22-12-15-31-27(33-22)32-18(2)3)42-26(34-24)19-13-16-37(17-14-19)28(38)41-29(4,5)6/h9-12,15,18-19,35H,8,13-14,16-17H2,1-7H3,(H,31,32,33)
InChIKeyJUSBQUPHVDHJQX-UHFFFAOYSA-N
MW633.82 g/mol
LogP5.95
Rot. Bonds9

About tert-butyl 4-[4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 172570400) has the molecular formula C29H40FN7O4S2 and a molecular weight of 633.82 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID172570400
Molecular FormulaC29H40FN7O4S2
Molecular Weight633.82 g/mol
Exact Mass633.26
IUPAC Nametert-butyl 4-[4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCN(C)S(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)sc2-c2ccnc(NC(C)C)n2)c1F
InChIInChI=1S/C29H40FN7O4S2/c1-8-36(7)43(39,40)35-21-11-9-10-20(23(21)30)24-25(22-12-15-31-27(33-22)32-18(2)3)42-26(34-24)19-13-16-37(17-14-19)28(38)41-29(4,5)6/h9-12,15,18-19,35H,8,13-14,16-17H2,1-7H3,(H,31,32,33)
InChIKeyJUSBQUPHVDHJQX-UHFFFAOYSA-N
XLogP5.95
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66914984
N-[3-[2-[1-[1-[1-[5-[(3R)-2,6-dioxopiperidin-3-yl]-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 178178867
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
tert-butyl 3-[5-(2-acetamidopyrimidin-4-yl)-4-[3-[3-(benzenesulfonamido)-2,5-difluorophenyl]-2-fluorophenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 164579675
N-[3-[2-[1-[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidin-4-yl]-5-[2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 178178838
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
5-(2-aminopyrimidin-4-yl)-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-2-methyl-1,3-thiazole
CID 172569894
N-[2-fluoro-3-[5-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide
CID 67193324
tert-butyl 7-[2-[4-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(prop-2-enoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 172570524
CID 87897736
CID 87897736
2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 67196479
tert-butyl 8-[4-(3-acetamido-2-fluorophenyl)-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 170243264

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 172570400) is tert-butyl 4-[4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is CCN(C)S(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)sc2-c2ccnc(NC(C)C)n2)c1F.
What is the InChIKey of tert-butyl 4-[4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is JUSBQUPHVDHJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN7O4S2/c1-8-36(7)43(39,40)35-21-11-9-10-20(23(21)30)24-25(22-12-15-31-27(33-22)32-18(2)3)42-26(34-24)19-13-16-37(17-14-19)28(38)41-29(4,5)6/h9-12,15,18-19,35H,8,13-14,16-17H2,1-7H3,(H,31,32,33).
What are the key properties of tert-butyl 4-[4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 633.82 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 172570400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).