tert-butyl N-[5-[(5-amino-2-bromo-4-pyridinyl)amino]-1-methylpiperidin-3-yl]carbamate

C16H26BrN5O2 — CID 168886020

IUPACtert-butyl N-[5-[(5-amino-2-bromo-4-pyridinyl)amino]-1-methylpiperidin-3-yl]carbamate
SMILESCN1CC(NC(=O)OC(C)(C)C)CC(Nc2cc(Br)ncc2N)C1
InChIInChI=1S/C16H26BrN5O2/c1-16(2,3)24-15(23)21-11-5-10(8-22(4)9-11)20-13-6-14(17)19-7-12(13)18/h6-7,10-11H,5,8-9,18H2,1-4H3,(H,19,20)(H,21,23)
InChIKeyJYWOUNOKSYKQDD-UHFFFAOYSA-N
MW400.32 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl N-[5-[(5-amino-2-bromo-4-pyridinyl)amino]-1-methylpiperidin-3-yl]carbamate

tert-butyl N-[5-[(5-amino-2-bromo-4-pyridinyl)amino]-1-methylpiperidin-3-yl]carbamate (PubChem CID 168886020) has the molecular formula C16H26BrN5O2 and a molecular weight of 400.32 g/mol. Its IUPAC name is tert-butyl N-[5-[(5-amino-2-bromo-4-pyridinyl)amino]-1-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(5-amino-2-bromo-4-pyridinyl)amino]-1-methylpiperidin-3-yl]carbamate
PubChem CID168886020
Molecular FormulaC16H26BrN5O2
Molecular Weight400.32 g/mol
Exact Mass399.13
IUPAC Nametert-butyl N-[5-[(5-amino-2-bromo-4-pyridinyl)amino]-1-methylpiperidin-3-yl]carbamate
SMILESCN1CC(NC(=O)OC(C)(C)C)CC(Nc2cc(Br)ncc2N)C1
InChIInChI=1S/C16H26BrN5O2/c1-16(2,3)24-15(23)21-11-5-10(8-22(4)9-11)20-13-6-14(17)19-7-12(13)18/h6-7,10-11H,5,8-9,18H2,1-4H3,(H,19,20)(H,21,23)
InChIKeyJYWOUNOKSYKQDD-UHFFFAOYSA-N
XLogP2.44
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 163220289
tert-butyl N-[1-(2-amino-5-bromophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate
CID 139446032
tert-butyl N-[(3S)-3-[(6-bromo-1,2,4-triazin-3-yl)amino]cyclopentyl]carbamate
CID 171746136
6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid
CID 166590618
tert-butyl N-(4-hydroxy-1-methylpyrrolidin-3-yl)carbamate
CID 122463347
tert-butyl N-[1-[5-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-chloro-3-pyridinyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 58865216
tert-butyl N-[5-(4-fluorophenyl)-1-methylpiperidin-3-yl]carbamate
CID 112544288
tert-butyl N-[(1R,3R)-3-[(6-bromo-3-pyridinyl)oxy]cyclopentyl]carbamate
CID 169188311
tert-butyl N-[1-methyl-5-(3-methylphenyl)piperidin-3-yl]carbamate
CID 112544293
tert-butyl N-[3-(2,4,6-tribromoanilino)cyclobutyl]carbamate
CID 103759372
tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate
CID 103720210

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(5-amino-2-bromo-4-pyridinyl)amino]-1-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(5-amino-2-bromo-4-pyridinyl)amino]-1-methylpiperidin-3-yl]carbamate (CID 168886020) is tert-butyl N-[5-[(5-amino-2-bromo-4-pyridinyl)amino]-1-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(5-amino-2-bromo-4-pyridinyl)amino]-1-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(5-amino-2-bromo-4-pyridinyl)amino]-1-methylpiperidin-3-yl]carbamate is CN1CC(NC(=O)OC(C)(C)C)CC(Nc2cc(Br)ncc2N)C1.
What is the InChIKey of tert-butyl N-[5-[(5-amino-2-bromo-4-pyridinyl)amino]-1-methylpiperidin-3-yl]carbamate?
The InChIKey is JYWOUNOKSYKQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN5O2/c1-16(2,3)24-15(23)21-11-5-10(8-22(4)9-11)20-13-6-14(17)19-7-12(13)18/h6-7,10-11H,5,8-9,18H2,1-4H3,(H,19,20)(H,21,23).
What are the key properties of tert-butyl N-[5-[(5-amino-2-bromo-4-pyridinyl)amino]-1-methylpiperidin-3-yl]carbamate?
tert-butyl N-[5-[(5-amino-2-bromo-4-pyridinyl)amino]-1-methylpiperidin-3-yl]carbamate has a molecular weight of 400.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(5-amino-2-bromo-4-pyridinyl)amino]-1-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 168886020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).