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

C35H44ClFN8O4S2 — CID 172570577

IUPACtert-butyl 4-[4-[[4-[2-tert-butyl-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-chlorophenyl]piperazine-1-carboxylate
SMILESCCN(C)S(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c(Cl)c3)n2)c1F
InChIInChI=1S/C35H44ClFN8O4S2/c1-9-43(8)51(47,48)42-25-12-10-11-23(28(25)37)29-30(50-31(41-29)34(2,3)4)26-15-16-38-32(40-26)39-22-13-14-27(24(36)21-22)44-17-19-45(20-18-44)33(46)49-35(5,6)7/h10-16,21,42H,9,17-20H2,1-8H3,(H,38,39,40)
InChIKeyIIYPWGLRXWWBKF-UHFFFAOYSA-N
MW759.37 g/mol
LogP7.77
Rot. Bonds9

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

tert-butyl 4-[4-[[4-[2-tert-butyl-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-chlorophenyl]piperazine-1-carboxylate (PubChem CID 172570577) has the molecular formula C35H44ClFN8O4S2 and a molecular weight of 759.37 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-tert-butyl-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-chlorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[2-tert-butyl-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-chlorophenyl]piperazine-1-carboxylate
PubChem CID172570577
Molecular FormulaC35H44ClFN8O4S2
Molecular Weight759.37 g/mol
Exact Mass758.26
IUPAC Nametert-butyl 4-[4-[[4-[2-tert-butyl-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-chlorophenyl]piperazine-1-carboxylate
SMILESCCN(C)S(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c(Cl)c3)n2)c1F
InChIInChI=1S/C35H44ClFN8O4S2/c1-9-43(8)51(47,48)42-25-12-10-11-23(28(25)37)29-30(50-31(41-29)34(2,3)4)26-15-16-38-32(40-26)39-22-13-14-27(24(36)21-22)44-17-19-45(20-18-44)33(46)49-35(5,6)7/h10-16,21,42H,9,17-20H2,1-8H3,(H,38,39,40)
InChIKeyIIYPWGLRXWWBKF-UHFFFAOYSA-N
XLogP7.77
TPSA132.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.37
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[[4-[2-tert-butyl-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-chlorophenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

Ethyl 4-[4-(4-fluorophenyl)-5-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 155530335
1,1-Dimethylethyl 4-[5-(2-amino-4-pyrimidinyl)-4-(3-{[(2,6-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-2-yl]-1-piperidinecarboxylate
CID 57990080
Tert-butyl (3-((4-(2-(tert-butyl)-4-(3-(2,6-difluorophenylsulfonamido)-2-fluorophenyl)thiazol-5-yl)pyrimidin-2-yl)amino)propyl)carbamate
CID 146161278
Tert-butyl (6-((4-(2-(tert-butyl)-4-(3-(2,6-difluorophenylsulfonamido)-2-fluorophenyl)thiazol-5-yl)pyrimidin-2-yl)amino)hexyl)carbamate
CID 146161295
1,1-Dimethylethyl 4-[5-(2-chloro-4-pyrimidinyl)-4-(3-{[(2,6-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-2-yl]-4-methyl-1-piperidinecarboxylate
CID 57989633
1,1-Dimethylethyl 4-[4-(3-{[(2,6-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-5-(2-methyl-4-pyrimidinyl)-1,3-thiazol-2-yl]-1-piperidinecarboxylate
CID 57989687
1,1-Dimethylethyl 4-[4-(3-amino-2-fluorophenyl)-5-(2-chloro-4-pyrimidinyl)-1,3-thiazol-2-yl]-4-methyl-1-piperidinecarboxylate
CID 57989723
tert-butyl (3S)-3-[[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-4-fluorophenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 57989731
Tert-butyl 4-[[[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-4-fluorophenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 57989771
1,1-Dimethylethyl 4-[4-(3-{[(2,6-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-5-(2-methyl-4-pyrimidinyl)-1,3-thiazol-2-yl]-4-methyl-1-piperidinecarboxylate
CID 57989804
1,1-Dimethylethyl 4-[5-(2-chloro-4-pyrimidinyl)-4-(3-{[(2,6-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-2-yl]-1-piperazinecarboxylate
CID 57989813
Tert-butyl 4-[[4-[4-[3-[(2,5-difluorophenyl)sulfonylamino]-4-fluorophenyl]-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 57989843

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[2-tert-butyl-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-chlorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[2-tert-butyl-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-chlorophenyl]piperazine-1-carboxylate (CID 172570577) is tert-butyl 4-[4-[[4-[2-tert-butyl-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-chlorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-[2-tert-butyl-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-chlorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[2-tert-butyl-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-chlorophenyl]piperazine-1-carboxylate is CCN(C)S(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c(Cl)c3)n2)c1F.
What is the InChIKey of tert-butyl 4-[4-[[4-[2-tert-butyl-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-chlorophenyl]piperazine-1-carboxylate?
The InChIKey is IIYPWGLRXWWBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClFN8O4S2/c1-9-43(8)51(47,48)42-25-12-10-11-23(28(25)37)29-30(50-31(41-29)34(2,3)4)26-15-16-38-32(40-26)39-22-13-14-27(24(36)21-22)44-17-19-45(20-18-44)33(46)49-35(5,6)7/h10-16,21,42H,9,17-20H2,1-8H3,(H,38,39,40).
What are the key properties of tert-butyl 4-[4-[[4-[2-tert-butyl-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-chlorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-[2-tert-butyl-4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-chlorophenyl]piperazine-1-carboxylate has a molecular weight of 759.37 g/mol, XLogP of 7.77, 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-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-2-chlorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 172570577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).