N-tert-butyl-2-[5-(2-thiophen-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride

C20H19ClN4S2 — CID 69322196

IUPACN-tert-butyl-2-[5-(2-thiophen-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride
SMILESCC(C)(C)Nc1c(-c2ccc(C#Cc3cccs3)s2)nc2cnccn12.Cl
InChIInChI=1S/C20H18N4S2.ClH/c1-20(2,3)23-19-18(22-17-13-21-10-11-24(17)19)16-9-8-15(26-16)7-6-14-5-4-12-25-14;/h4-5,8-13,23H,1-3H3;1H
InChIKeyWSRFUOVHRLLECR-UHFFFAOYSA-N
MW414.99 g/mol
LogP5.55
Rot. Bonds2

About N-tert-butyl-2-[5-(2-thiophen-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride

N-tert-butyl-2-[5-(2-thiophen-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride (PubChem CID 69322196) has the molecular formula C20H19ClN4S2 and a molecular weight of 414.99 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(2-thiophen-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride.

Molecular Properties

Compound NameN-tert-butyl-2-[5-(2-thiophen-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride
PubChem CID69322196
Molecular FormulaC20H19ClN4S2
Molecular Weight414.99 g/mol
Exact Mass414.07
IUPAC NameN-tert-butyl-2-[5-(2-thiophen-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride
SMILESCC(C)(C)Nc1c(-c2ccc(C#Cc3cccs3)s2)nc2cnccn12.Cl
InChIInChI=1S/C20H18N4S2.ClH/c1-20(2,3)23-19-18(22-17-13-21-10-11-24(17)19)16-9-8-15(26-16)7-6-14-5-4-12-25-14;/h4-5,8-13,23H,1-3H3;1H
InChIKeyWSRFUOVHRLLECR-UHFFFAOYSA-N
XLogP5.55
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.99
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-(2-thiophen-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride?
The IUPAC name of N-tert-butyl-2-[5-(2-thiophen-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride (CID 69322196) is N-tert-butyl-2-[5-(2-thiophen-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride.
What is the SMILES notation for N-tert-butyl-2-[5-(2-thiophen-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride?
The canonical SMILES for N-tert-butyl-2-[5-(2-thiophen-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride is CC(C)(C)Nc1c(-c2ccc(C#Cc3cccs3)s2)nc2cnccn12.Cl.
What is the InChIKey of N-tert-butyl-2-[5-(2-thiophen-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride?
The InChIKey is WSRFUOVHRLLECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S2.ClH/c1-20(2,3)23-19-18(22-17-13-21-10-11-24(17)19)16-9-8-15(26-16)7-6-14-5-4-12-25-14;/h4-5,8-13,23H,1-3H3;1H.
What are the key properties of N-tert-butyl-2-[5-(2-thiophen-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride?
N-tert-butyl-2-[5-(2-thiophen-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride has a molecular weight of 414.99 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-(2-thiophen-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride is sourced from PubChem (CID 69322196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).