N-tert-butyl-2-[5-[2-(1H-indol-6-yl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride

C24H22ClN5S — CID 69319441

IUPACN-tert-butyl-2-[5-[2-(1H-indol-6-yl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride
SMILESCC(C)(C)Nc1c(-c2ccc(C#Cc3ccc4cc[nH]c4c3)s2)nc2cnccn12.Cl
InChIInChI=1S/C24H21N5S.ClH/c1-24(2,3)28-23-22(27-21-15-25-12-13-29(21)23)20-9-8-18(30-20)7-5-16-4-6-17-10-11-26-19(17)14-16;/h4,6,8-15,26,28H,1-3H3;1H
InChIKeyYMOIKERIAZHFIA-UHFFFAOYSA-N
MW448.00 g/mol
LogP5.97
Rot. Bonds2

About N-tert-butyl-2-[5-[2-(1H-indol-6-yl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride

N-tert-butyl-2-[5-[2-(1H-indol-6-yl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride (PubChem CID 69319441) has the molecular formula C24H22ClN5S and a molecular weight of 448.00 g/mol. Its IUPAC name is N-tert-butyl-2-[5-[2-(1H-indol-6-yl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride.

Molecular Properties

Compound NameN-tert-butyl-2-[5-[2-(1H-indol-6-yl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride
PubChem CID69319441
Molecular FormulaC24H22ClN5S
Molecular Weight448.00 g/mol
Exact Mass447.13
IUPAC NameN-tert-butyl-2-[5-[2-(1H-indol-6-yl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride
SMILESCC(C)(C)Nc1c(-c2ccc(C#Cc3ccc4cc[nH]c4c3)s2)nc2cnccn12.Cl
InChIInChI=1S/C24H21N5S.ClH/c1-24(2,3)28-23-22(27-21-15-25-12-13-29(21)23)20-9-8-18(30-20)7-5-16-4-6-17-10-11-26-19(17)14-16;/h4,6,8-15,26,28H,1-3H3;1H
InChIKeyYMOIKERIAZHFIA-UHFFFAOYSA-N
XLogP5.97
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.00
LogP ≤ 55.97
H-Bond Donors ≤ 52
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-(1H-indol-6-yl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride?
The IUPAC name of N-tert-butyl-2-[5-[2-(1H-indol-6-yl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride (CID 69319441) is N-tert-butyl-2-[5-[2-(1H-indol-6-yl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride.
What is the SMILES notation for N-tert-butyl-2-[5-[2-(1H-indol-6-yl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride?
The canonical SMILES for N-tert-butyl-2-[5-[2-(1H-indol-6-yl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride is CC(C)(C)Nc1c(-c2ccc(C#Cc3ccc4cc[nH]c4c3)s2)nc2cnccn12.Cl.
What is the InChIKey of N-tert-butyl-2-[5-[2-(1H-indol-6-yl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride?
The InChIKey is YMOIKERIAZHFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5S.ClH/c1-24(2,3)28-23-22(27-21-15-25-12-13-29(21)23)20-9-8-18(30-20)7-5-16-4-6-17-10-11-26-19(17)14-16;/h4,6,8-15,26,28H,1-3H3;1H.
What are the key properties of N-tert-butyl-2-[5-[2-(1H-indol-6-yl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride?
N-tert-butyl-2-[5-[2-(1H-indol-6-yl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride has a molecular weight of 448.00 g/mol, XLogP of 5.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-[2-(1H-indol-6-yl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine;hydrochloride is sourced from PubChem (CID 69319441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).