tert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]piperazine-1-carboxylate

C21H23BrN4O2 — CID 16740643

IUPACtert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-c3cccc(Br)c3)ccc2C#N)CC1
InChIInChI=1S/C21H23BrN4O2/c1-21(2,3)28-20(27)26-11-9-25(10-12-26)19-16(14-23)7-8-18(24-19)15-5-4-6-17(22)13-15/h4-8,13H,9-12H2,1-3H3
InChIKeyJAWIMXSOKBDFGA-UHFFFAOYSA-N
MW443.35 g/mol
LogP4.44
Rot. Bonds2

About tert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 16740643) has the molecular formula C21H23BrN4O2 and a molecular weight of 443.35 g/mol. Its IUPAC name is tert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]piperazine-1-carboxylate
PubChem CID16740643
Molecular FormulaC21H23BrN4O2
Molecular Weight443.35 g/mol
Exact Mass442.10
IUPAC Nametert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-c3cccc(Br)c3)ccc2C#N)CC1
InChIInChI=1S/C21H23BrN4O2/c1-21(2,3)28-20(27)26-11-9-25(10-12-26)19-16(14-23)7-8-18(24-19)15-5-4-6-17(22)13-15/h4-8,13H,9-12H2,1-3H3
InChIKeyJAWIMXSOKBDFGA-UHFFFAOYSA-N
XLogP4.44
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate
CID 167443704
tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 66524905
tert-butyl 4-(2-cyano-6-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 58878050
tert-butyl 4-(5-cyano-6-methylsulfanyl-2-phenylpyrimidin-4-yl)piperazine-1-carboxylate
CID 139881696
2-cyano-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 99770705
tert-butyl 4-(6-bromo-3-chloroquinolin-2-yl)piperazine-1-carboxylate
CID 166485382
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate
CID 171314862
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid
CID 118946250
tert-butyl 4-(5-bromo-1,2-benzoxazol-3-yl)piperazine-1-carboxylate
CID 139415832
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]piperazine-1-carboxylate (CID 16740643) is tert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(-c3cccc(Br)c3)ccc2C#N)CC1.
What is the InChIKey of tert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is JAWIMXSOKBDFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O2/c1-21(2,3)28-20(27)26-11-9-25(10-12-26)19-16(14-23)7-8-18(24-19)15-5-4-6-17(22)13-15/h4-8,13H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 443.35 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 16740643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).