tert-butyl 4-[2-(3-amino-6-chloropyrazin-2-yl)ethynyl]piperidine-1-carboxylate

C16H21ClN4O2 — CID 166104382

IUPACtert-butyl 4-[2-(3-amino-6-chloropyrazin-2-yl)ethynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#Cc2nc(Cl)cnc2N)CC1
InChIInChI=1S/C16H21ClN4O2/c1-16(2,3)23-15(22)21-8-6-11(7-9-21)4-5-12-14(18)19-10-13(17)20-12/h10-11H,6-9H2,1-3H3,(H2,18,19)
InChIKeyVAQRJCCQTLLVFC-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.71
Rot. Bonds

About tert-butyl 4-[2-(3-amino-6-chloropyrazin-2-yl)ethynyl]piperidine-1-carboxylate

tert-butyl 4-[2-(3-amino-6-chloropyrazin-2-yl)ethynyl]piperidine-1-carboxylate (PubChem CID 166104382) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-amino-6-chloropyrazin-2-yl)ethynyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-amino-6-chloropyrazin-2-yl)ethynyl]piperidine-1-carboxylate
PubChem CID166104382
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Nametert-butyl 4-[2-(3-amino-6-chloropyrazin-2-yl)ethynyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#Cc2nc(Cl)cnc2N)CC1
InChIInChI=1S/C16H21ClN4O2/c1-16(2,3)23-15(22)21-8-6-11(7-9-21)4-5-12-14(18)19-10-13(17)20-12/h10-11H,6-9H2,1-3H3,(H2,18,19)
InChIKeyVAQRJCCQTLLVFC-UHFFFAOYSA-N
XLogP2.71
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-(6-amino-3-pyridinyl)ethynyl]piperidine-1-carboxylate
CID 169087118
tert-butyl 4-[2-(5-bromo-2-pyridinyl)ethynyl]piperidine-1-carboxylate
CID 176816721
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethynyl]piperidine-1-carboxylate
CID 90408676
ethane;2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]-1,3-oxazole-4-carboxylic acid
CID 143320222
tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 163220289
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;ethane
CID 144686665
tert-butyl 4-(3-amino-6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 170307138
tert-butyl 4-(2-chlorofuro[2,3-b]pyrazin-6-yl)piperidine-1-carboxylate
CID 86674884
tert-butyl 4-[2-(2-amino-4-bromo-6-fluorophenyl)ethynyl]piperidine-1-carboxylate
CID 170072717
tert-butyl 4-(3-oxobut-1-ynyl)piperidine-1-carboxylate
CID 11572376
tert-butyl 4-[(5-chloropyrazin-2-yl)methoxy]piperidine-1-carboxylate
CID 89148934

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-amino-6-chloropyrazin-2-yl)ethynyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-amino-6-chloropyrazin-2-yl)ethynyl]piperidine-1-carboxylate (CID 166104382) is tert-butyl 4-[2-(3-amino-6-chloropyrazin-2-yl)ethynyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-amino-6-chloropyrazin-2-yl)ethynyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-amino-6-chloropyrazin-2-yl)ethynyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#Cc2nc(Cl)cnc2N)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-amino-6-chloropyrazin-2-yl)ethynyl]piperidine-1-carboxylate?
The InChIKey is VAQRJCCQTLLVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-16(2,3)23-15(22)21-8-6-11(7-9-21)4-5-12-14(18)19-10-13(17)20-12/h10-11H,6-9H2,1-3H3,(H2,18,19).
What are the key properties of tert-butyl 4-[2-(3-amino-6-chloropyrazin-2-yl)ethynyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(3-amino-6-chloropyrazin-2-yl)ethynyl]piperidine-1-carboxylate has a molecular weight of 336.82 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-amino-6-chloropyrazin-2-yl)ethynyl]piperidine-1-carboxylate is sourced from PubChem (CID 166104382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).