tert-butyl 4-[4-(6-bromo-4-phenyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate

C25H27BrN4O2 — CID 87280309

IUPACtert-butyl 4-[4-(6-bromo-4-phenyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3cc(-c4ccccc4)cc(Br)n3)ccn2)CC1
InChIInChI=1S/C25H27BrN4O2/c1-25(2,3)32-24(31)30-13-11-29(12-14-30)23-17-19(9-10-27-23)21-15-20(16-22(26)28-21)18-7-5-4-6-8-18/h4-10,15-17H,11-14H2,1-3H3
InChIKeyPJRCAPNLHSGLGI-UHFFFAOYSA-N
MW495.42 g/mol
LogP5.63
Rot. Bonds3

About tert-butyl 4-[4-(6-bromo-4-phenyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-(6-bromo-4-phenyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 87280309) has the molecular formula C25H27BrN4O2 and a molecular weight of 495.42 g/mol. Its IUPAC name is tert-butyl 4-[4-(6-bromo-4-phenyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(6-bromo-4-phenyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID87280309
Molecular FormulaC25H27BrN4O2
Molecular Weight495.42 g/mol
Exact Mass494.13
IUPAC Nametert-butyl 4-[4-(6-bromo-4-phenyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3cc(-c4ccccc4)cc(Br)n3)ccn2)CC1
InChIInChI=1S/C25H27BrN4O2/c1-25(2,3)32-24(31)30-13-11-29(12-14-30)23-17-19(9-10-27-23)21-15-20(16-22(26)28-21)18-7-5-4-6-8-18/h4-10,15-17H,11-14H2,1-3H3
InChIKeyPJRCAPNLHSGLGI-UHFFFAOYSA-N
XLogP5.63
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.42
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(6-bromo-4-phenyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(6-bromo-4-phenyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate (CID 87280309) is tert-butyl 4-[4-(6-bromo-4-phenyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(6-bromo-4-phenyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(6-bromo-4-phenyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3cc(-c4ccccc4)cc(Br)n3)ccn2)CC1.
What is the InChIKey of tert-butyl 4-[4-(6-bromo-4-phenyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is PJRCAPNLHSGLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O2/c1-25(2,3)32-24(31)30-13-11-29(12-14-30)23-17-19(9-10-27-23)21-15-20(16-22(26)28-21)18-7-5-4-6-8-18/h4-10,15-17H,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(6-bromo-4-phenyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(6-bromo-4-phenyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 495.42 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(6-bromo-4-phenyl-2-pyridinyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 87280309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).