tert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate

C27H30BrN5O4S — CID 69443800

IUPACtert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Nc3ncc(C=Cc4ccc(Br)cc4)cn3)cc2)CC1
InChIInChI=1S/C27H30BrN5O4S/c1-27(2,3)37-26(34)32-14-16-33(17-15-32)38(35,36)24-12-10-23(11-13-24)31-25-29-18-21(19-30-25)5-4-20-6-8-22(28)9-7-20/h4-13,18-19H,14-17H2,1-3H3,(H,29,30,31)
InChIKeyWTQYXMGBNGHMNX-UHFFFAOYSA-N
MW600.54 g/mol
LogP5.39
Rot. Bonds6

About tert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 69443800) has the molecular formula C27H30BrN5O4S and a molecular weight of 600.54 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID69443800
Molecular FormulaC27H30BrN5O4S
Molecular Weight600.54 g/mol
Exact Mass599.12
IUPAC Nametert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Nc3ncc(C=Cc4ccc(Br)cc4)cn3)cc2)CC1
InChIInChI=1S/C27H30BrN5O4S/c1-27(2,3)37-26(34)32-14-16-33(17-15-32)38(35,36)24-12-10-23(11-13-24)31-25-29-18-21(19-30-25)5-4-20-6-8-22(28)9-7-20/h4-13,18-19H,14-17H2,1-3H3,(H,29,30,31)
InChIKeyWTQYXMGBNGHMNX-UHFFFAOYSA-N
XLogP5.39
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.54
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate (CID 69443800) is tert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Nc3ncc(C=Cc4ccc(Br)cc4)cn3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is WTQYXMGBNGHMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN5O4S/c1-27(2,3)37-26(34)32-14-16-33(17-15-32)38(35,36)24-12-10-23(11-13-24)31-25-29-18-21(19-30-25)5-4-20-6-8-22(28)9-7-20/h4-13,18-19H,14-17H2,1-3H3,(H,29,30,31).
What are the key properties of tert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 600.54 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 69443800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).