tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

C31H39F3N6O4S — CID 157108526

IUPACtert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)NS(=O)(=O)c1cccc(Cc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C31H39F3N6O4S/c1-29(2,3)38-45(42,43)24-9-7-8-21(18-24)19-26-25(31(32,33)34)20-35-27(37-26)36-22-10-12-23(13-11-22)39-14-16-40(17-15-39)28(41)44-30(4,5)6/h7-13,18,20,38H,14-17,19H2,1-6H3,(H,35,36,37)
InChIKeyZSGONLSLEWIMOV-UHFFFAOYSA-N
MW648.75 g/mol
LogP5.96
Rot. Bonds7

About tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 157108526) has the molecular formula C31H39F3N6O4S and a molecular weight of 648.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID157108526
Molecular FormulaC31H39F3N6O4S
Molecular Weight648.75 g/mol
Exact Mass648.27
IUPAC Nametert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)NS(=O)(=O)c1cccc(Cc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C31H39F3N6O4S/c1-29(2,3)38-45(42,43)24-9-7-8-21(18-24)19-26-25(31(32,33)34)20-35-27(37-26)36-22-10-12-23(13-11-22)39-14-16-40(17-15-39)28(41)44-30(4,5)6/h7-13,18,20,38H,14-17,19H2,1-6H3,(H,35,36,37)
InChIKeyZSGONLSLEWIMOV-UHFFFAOYSA-N
XLogP5.96
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.75
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-ylamino}-phenyl)-urea
CID 44353885
{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-yl}-(4-trifluoromethyl-phenyl)-amine
CID 44353890
N-(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-ylamino}-phenyl)-acetamide
CID 44353968
(3,4-Difluoro-phenyl)-{4-[4-(piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-yl}-amine
CID 44354009
N-(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-ylamino}-phenyl)-methanesulfonamide
CID 44354029
N-(3,5-difluorophenyl)-4-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
CID 73356420
4-(4-fluoro-2-pyrrolidin-1-ylsulfonylphenyl)-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 70683481
US9580411, Example 86
CID 73507615
US9580411, Example 83
CID 73507978
3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 118307534
3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 118307580
3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-pyridin-3-ylbenzenesulfonamide
CID 118307648

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 157108526) is tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is CC(C)(C)NS(=O)(=O)c1cccc(Cc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc2C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is ZSGONLSLEWIMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N6O4S/c1-29(2,3)38-45(42,43)24-9-7-8-21(18-24)19-26-25(31(32,33)34)20-35-27(37-26)36-22-10-12-23(13-11-22)39-14-16-40(17-15-39)28(41)44-30(4,5)6/h7-13,18,20,38H,14-17,19H2,1-6H3,(H,35,36,37).
What are the key properties of tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 648.75 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 157108526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).