tert-butyl 4-[[3-[(3-amino-6-bromo-2-pyridinyl)amino]phenyl]methyl]piperidine-1-carboxylate

C22H29BrN4O2 — CID 89494470

IUPACtert-butyl 4-[[3-[(3-amino-6-bromo-2-pyridinyl)amino]phenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(Nc3nc(Br)ccc3N)c2)CC1
InChIInChI=1S/C22H29BrN4O2/c1-22(2,3)29-21(28)27-11-9-15(10-12-27)13-16-5-4-6-17(14-16)25-20-18(24)7-8-19(23)26-20/h4-8,14-15H,9-13,24H2,1-3H3,(H,25,26)
InChIKeyLSOHATLGAJOZCY-UHFFFAOYSA-N
MW461.40 g/mol
LogP5.36
Rot. Bonds4

About tert-butyl 4-[[3-[(3-amino-6-bromo-2-pyridinyl)amino]phenyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[3-[(3-amino-6-bromo-2-pyridinyl)amino]phenyl]methyl]piperidine-1-carboxylate (PubChem CID 89494470) has the molecular formula C22H29BrN4O2 and a molecular weight of 461.40 g/mol. Its IUPAC name is tert-butyl 4-[[3-[(3-amino-6-bromo-2-pyridinyl)amino]phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[(3-amino-6-bromo-2-pyridinyl)amino]phenyl]methyl]piperidine-1-carboxylate
PubChem CID89494470
Molecular FormulaC22H29BrN4O2
Molecular Weight461.40 g/mol
Exact Mass460.15
IUPAC Nametert-butyl 4-[[3-[(3-amino-6-bromo-2-pyridinyl)amino]phenyl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(Nc3nc(Br)ccc3N)c2)CC1
InChIInChI=1S/C22H29BrN4O2/c1-22(2,3)29-21(28)27-11-9-15(10-12-27)13-16-5-4-6-17(14-16)25-20-18(24)7-8-19(23)26-20/h4-8,14-15H,9-13,24H2,1-3H3,(H,25,26)
InChIKeyLSOHATLGAJOZCY-UHFFFAOYSA-N
XLogP5.36
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 55.36
H-Bond Donors ≤ 52
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-[[3-[(3-amino-6-bromo-2-pyridinyl)amino]phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[(3-amino-6-bromo-2-pyridinyl)amino]phenyl]methyl]piperidine-1-carboxylate (CID 89494470) is tert-butyl 4-[[3-[(3-amino-6-bromo-2-pyridinyl)amino]phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[(3-amino-6-bromo-2-pyridinyl)amino]phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[(3-amino-6-bromo-2-pyridinyl)amino]phenyl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cccc(Nc3nc(Br)ccc3N)c2)CC1.
What is the InChIKey of tert-butyl 4-[[3-[(3-amino-6-bromo-2-pyridinyl)amino]phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is LSOHATLGAJOZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN4O2/c1-22(2,3)29-21(28)27-11-9-15(10-12-27)13-16-5-4-6-17(14-16)25-20-18(24)7-8-19(23)26-20/h4-8,14-15H,9-13,24H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl 4-[[3-[(3-amino-6-bromo-2-pyridinyl)amino]phenyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-[(3-amino-6-bromo-2-pyridinyl)amino]phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 461.40 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[(3-amino-6-bromo-2-pyridinyl)amino]phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 89494470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).