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

C22H21ClN4S — CID 11603916

IUPACN-tert-butyl-2-[5-(2-pyridin-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine;hydrochloride
SMILESCC(C)(C)Nc1c(-c2ccc(C#Cc3ccccn3)s2)nc2ccccn12.Cl
InChIInChI=1S/C22H20N4S.ClH/c1-22(2,3)25-21-20(24-19-9-5-7-15-26(19)21)18-13-12-17(27-18)11-10-16-8-4-6-14-23-16;/h4-9,12-15,25H,1-3H3;1H
InChIKeyLWITVGHSWMZTCP-UHFFFAOYSA-N
MW408.96 g/mol
LogP5.49
Rot. Bonds2

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

N-tert-butyl-2-[5-(2-pyridin-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine;hydrochloride (PubChem CID 11603916) has the molecular formula C22H21ClN4S and a molecular weight of 408.96 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(2-pyridin-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine;hydrochloride.

Molecular Properties

Compound NameN-tert-butyl-2-[5-(2-pyridin-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine;hydrochloride
PubChem CID11603916
Molecular FormulaC22H21ClN4S
Molecular Weight408.96 g/mol
Exact Mass408.12
IUPAC NameN-tert-butyl-2-[5-(2-pyridin-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine;hydrochloride
SMILESCC(C)(C)Nc1c(-c2ccc(C#Cc3ccccn3)s2)nc2ccccn12.Cl
InChIInChI=1S/C22H20N4S.ClH/c1-22(2,3)25-21-20(24-19-9-5-7-15-26(19)21)18-13-12-17(27-18)11-10-16-8-4-6-14-23-16;/h4-9,12-15,25H,1-3H3;1H
InChIKeyLWITVGHSWMZTCP-UHFFFAOYSA-N
XLogP5.49
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.96
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-pyridin-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine;hydrochloride?
The IUPAC name of N-tert-butyl-2-[5-(2-pyridin-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine;hydrochloride (CID 11603916) is N-tert-butyl-2-[5-(2-pyridin-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine;hydrochloride.
What is the SMILES notation for N-tert-butyl-2-[5-(2-pyridin-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine;hydrochloride?
The canonical SMILES for N-tert-butyl-2-[5-(2-pyridin-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine;hydrochloride is CC(C)(C)Nc1c(-c2ccc(C#Cc3ccccn3)s2)nc2ccccn12.Cl.
What is the InChIKey of N-tert-butyl-2-[5-(2-pyridin-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine;hydrochloride?
The InChIKey is LWITVGHSWMZTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4S.ClH/c1-22(2,3)25-21-20(24-19-9-5-7-15-26(19)21)18-13-12-17(27-18)11-10-16-8-4-6-14-23-16;/h4-9,12-15,25H,1-3H3;1H.
What are the key properties of N-tert-butyl-2-[5-(2-pyridin-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine;hydrochloride?
N-tert-butyl-2-[5-(2-pyridin-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine;hydrochloride has a molecular weight of 408.96 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-(2-pyridin-2-ylethynyl)thiophen-2-yl]imidazo[1,2-a]pyridin-3-amine;hydrochloride is sourced from PubChem (CID 11603916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).