tert-butyl 4-[[2-bromo-6-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

C21H33BrN4O3 — CID 163265449

IUPACtert-butyl 4-[[2-bromo-6-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(Br)nc(NC3CCC(O)CC3)c2)CC1
InChIInChI=1S/C21H33BrN4O3/c1-21(2,3)29-20(28)26-10-8-25(9-11-26)14-15-12-18(22)24-19(13-15)23-16-4-6-17(27)7-5-16/h12-13,16-17,27H,4-11,14H2,1-3H3,(H,23,24)
InChIKeyUZCKWZDHOZUUQO-UHFFFAOYSA-N
MW469.42 g/mol
LogP3.61
Rot. Bonds4

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

tert-butyl 4-[[2-bromo-6-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 163265449) has the molecular formula C21H33BrN4O3 and a molecular weight of 469.42 g/mol. Its IUPAC name is tert-butyl 4-[[2-bromo-6-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-bromo-6-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID163265449
Molecular FormulaC21H33BrN4O3
Molecular Weight469.42 g/mol
Exact Mass468.17
IUPAC Nametert-butyl 4-[[2-bromo-6-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(Br)nc(NC3CCC(O)CC3)c2)CC1
InChIInChI=1S/C21H33BrN4O3/c1-21(2,3)29-20(28)26-10-8-25(9-11-26)14-15-12-18(22)24-19(13-15)23-16-4-6-17(27)7-5-16/h12-13,16-17,27H,4-11,14H2,1-3H3,(H,23,24)
InChIKeyUZCKWZDHOZUUQO-UHFFFAOYSA-N
XLogP3.61
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[2-bromo-6-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]methyl]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

Related Compounds

4-[[6-bromo-4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]amino]cyclohexan-1-ol
CID 163265461
tert-butyl 4-[(6-bromopyrazin-2-yl)amino]piperidine-1-carboxylate
CID 155098015
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 170694011
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 4-[(4-bromoisoquinolin-6-yl)methyl]piperazine-1-carboxylate
CID 122495132
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate
CID 67475269
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl N-[1-[(2-bromo-4-pyridinyl)methyl]piperidin-4-yl]carbamate
CID 71632186
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-bromo-4-(methoxymethyl)-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate
CID 169121342

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-bromo-6-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-bromo-6-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 163265449) is tert-butyl 4-[[2-bromo-6-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-bromo-6-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-bromo-6-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc(Br)nc(NC3CCC(O)CC3)c2)CC1.
What is the InChIKey of tert-butyl 4-[[2-bromo-6-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is UZCKWZDHOZUUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BrN4O3/c1-21(2,3)29-20(28)26-10-8-25(9-11-26)14-15-12-18(22)24-19(13-15)23-16-4-6-17(27)7-5-16/h12-13,16-17,27H,4-11,14H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl 4-[[2-bromo-6-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-bromo-6-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 469.42 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-bromo-6-[(4-hydroxycyclohexyl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 163265449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).