tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]piperidine-1-carboxylate

C18H24ClN5O2 — CID 89286179

IUPACtert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2nc(Cl)cc3nccnc23)C1
InChIInChI=1S/C18H24ClN5O2/c1-18(2,3)26-17(25)24-8-4-5-12(11-24)10-22-16-15-13(9-14(19)23-16)20-6-7-21-15/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,22,23)
InChIKeyCUYZGLOMXJOZMD-UHFFFAOYSA-N
MW377.88 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 89286179) has the molecular formula C18H24ClN5O2 and a molecular weight of 377.88 g/mol. Its IUPAC name is tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID89286179
Molecular FormulaC18H24ClN5O2
Molecular Weight377.88 g/mol
Exact Mass377.16
IUPAC Nametert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2nc(Cl)cc3nccnc23)C1
InChIInChI=1S/C18H24ClN5O2/c1-18(2,3)26-17(25)24-8-4-5-12(11-24)10-22-16-15-13(9-14(19)23-16)20-6-7-21-15/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,22,23)
InChIKeyCUYZGLOMXJOZMD-UHFFFAOYSA-N
XLogP3.74
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 53.74
H-Bond Donors ≤ 51
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 3-[[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]amino]methyl]piperidine-1-carboxylate
CID 71113692
tert-butyl 3-[[(3-hydroxy-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 71631128
tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
CID 113256271
tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103759145
tert-butyl (3S)-3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 97177754
tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 95732016
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 97172343
tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methyl]piperidine-1-carboxylate
CID 124947383
tert-butyl (3R)-3-[(quinoxalin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95929019
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 86329315

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]piperidine-1-carboxylate (CID 89286179) is tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNc2nc(Cl)cc3nccnc23)C1.
What is the InChIKey of tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is CUYZGLOMXJOZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O2/c1-18(2,3)26-17(25)24-8-4-5-12(11-24)10-22-16-15-13(9-14(19)23-16)20-6-7-21-15/h6-7,9,12H,4-5,8,10-11H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 377.88 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 89286179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).