tert-butyl 4-[[4-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate

C27H34ClN7O4S — CID 139568572

IUPACtert-butyl 4-[[4-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1Cl
InChIInChI=1S/C27H34ClN7O4S/c1-27(2,3)39-26(36)35-15-13-34(14-16-35)18-19-9-11-20(12-10-19)31-25-30-17-21(28)24(33-25)32-22-7-5-6-8-23(22)40(37,38)29-4/h5-12,17,29H,13-16,18H2,1-4H3,(H2,30,31,32,33)
InChIKeyFEHXIZVFGHSDJK-UHFFFAOYSA-N
MW588.13 g/mol
LogP4.58
Rot. Bonds8

About tert-butyl 4-[[4-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 139568572) has the molecular formula C27H34ClN7O4S and a molecular weight of 588.13 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID139568572
Molecular FormulaC27H34ClN7O4S
Molecular Weight588.13 g/mol
Exact Mass587.21
IUPAC Nametert-butyl 4-[[4-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1Cl
InChIInChI=1S/C27H34ClN7O4S/c1-27(2,3)39-26(36)35-15-13-34(14-16-35)18-19-9-11-20(12-10-19)31-25-30-17-21(28)24(33-25)32-22-7-5-6-8-23(22)40(37,38)29-4/h5-12,17,29H,13-16,18H2,1-4H3,(H2,30,31,32,33)
InChIKeyFEHXIZVFGHSDJK-UHFFFAOYSA-N
XLogP4.58
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.13
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[4-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate (CID 139568572) is tert-butyl 4-[[4-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate is CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1Cl.
What is the InChIKey of tert-butyl 4-[[4-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is FEHXIZVFGHSDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN7O4S/c1-27(2,3)39-26(36)35-15-13-34(14-16-35)18-19-9-11-20(12-10-19)31-25-30-17-21(28)24(33-25)32-22-7-5-6-8-23(22)40(37,38)29-4/h5-12,17,29H,13-16,18H2,1-4H3,(H2,30,31,32,33).
What are the key properties of tert-butyl 4-[[4-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 588.13 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[5-chloro-4-[2-(methylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 139568572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).