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

C25H34BrN5O2 — CID 46902010

IUPACtert-butyl 4-[4-bromo-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Br)cc(-c3ccnc(NC4CCCCC4)c3)n2)CC1
InChIInChI=1S/C25H34BrN5O2/c1-25(2,3)33-24(32)31-13-11-30(12-14-31)23-17-19(26)16-21(29-23)18-9-10-27-22(15-18)28-20-7-5-4-6-8-20/h9-10,15-17,20H,4-8,11-14H2,1-3H3,(H,27,28)
InChIKeyBFSURULGTJBAPB-UHFFFAOYSA-N
MW516.48 g/mol
LogP5.71
Rot. Bonds4

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

tert-butyl 4-[4-bromo-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 46902010) has the molecular formula C25H34BrN5O2 and a molecular weight of 516.48 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-bromo-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID46902010
Molecular FormulaC25H34BrN5O2
Molecular Weight516.48 g/mol
Exact Mass515.19
IUPAC Nametert-butyl 4-[4-bromo-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Br)cc(-c3ccnc(NC4CCCCC4)c3)n2)CC1
InChIInChI=1S/C25H34BrN5O2/c1-25(2,3)33-24(32)31-13-11-30(12-14-31)23-17-19(26)16-21(29-23)18-9-10-27-22(15-18)28-20-7-5-4-6-8-20/h9-10,15-17,20H,4-8,11-14H2,1-3H3,(H,27,28)
InChIKeyBFSURULGTJBAPB-UHFFFAOYSA-N
XLogP5.71
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-bromo-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-bromo-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-bromo-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (CID 46902010) is tert-butyl 4-[4-bromo-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-bromo-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-bromo-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(Br)cc(-c3ccnc(NC4CCCCC4)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-bromo-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is BFSURULGTJBAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN5O2/c1-25(2,3)33-24(32)31-13-11-30(12-14-31)23-17-19(26)16-21(29-23)18-9-10-27-22(15-18)28-20-7-5-4-6-8-20/h9-10,15-17,20H,4-8,11-14H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl 4-[4-bromo-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-bromo-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 516.48 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-bromo-6-[2-(cyclohexylamino)-4-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 46902010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).