tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate

C15H23ClN4O2 — CID 163220289

IUPACtert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncc2N)CC1
InChIInChI=1S/C15H23ClN4O2/c1-15(2,3)22-14(21)20-6-4-10(5-7-20)19-12-8-13(16)18-9-11(12)17/h8-10H,4-7,17H2,1-3H3,(H,18,19)
InChIKeyNYTIOSGLCMIZDX-UHFFFAOYSA-N
MW326.83 g/mol
LogP3.13
Rot. Bonds2

About tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate

tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate (PubChem CID 163220289) has the molecular formula C15H23ClN4O2 and a molecular weight of 326.83 g/mol. Its IUPAC name is tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate
PubChem CID163220289
Molecular FormulaC15H23ClN4O2
Molecular Weight326.83 g/mol
Exact Mass326.15
IUPAC Nametert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncc2N)CC1
InChIInChI=1S/C15H23ClN4O2/c1-15(2,3)22-14(21)20-6-4-10(5-7-20)19-12-8-13(16)18-9-11(12)17/h8-10H,4-7,17H2,1-3H3,(H,18,19)
InChIKeyNYTIOSGLCMIZDX-UHFFFAOYSA-N
XLogP3.13
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.13
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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Related Compounds

tert-butyl N-[4-[(5-amino-2-chloro-4-pyridinyl)amino]cyclohexyl]carbamate
CID 163220169
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl (3S)-3-[(2-chloro-5-formyl-4-pyridinyl)amino]piperidine-1-carboxylate
CID 166590506
tert-butyl 3-[(2,5-dichloropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylate
CID 172648294
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172
tert-butyl 4-[(5-chloro-4-iodo-2-pyridinyl)amino]piperidine-1-carboxylate
CID 66936969
tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
CID 130377904
tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate
CID 89230805
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate (CID 163220289) is tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncc2N)CC1.
What is the InChIKey of tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate?
The InChIKey is NYTIOSGLCMIZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O2/c1-15(2,3)22-14(21)20-6-4-10(5-7-20)19-12-8-13(16)18-9-11(12)17/h8-10H,4-7,17H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate has a molecular weight of 326.83 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 163220289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).