N-tert-butyl-2-[5-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine

C23H22N4OS — CID 69320361

IUPACN-tert-butyl-2-[5-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine
SMILESCOc1ccccc1C#Cc1ccc(-c2nc3cnccn3c2NC(C)(C)C)s1
InChIInChI=1S/C23H22N4OS/c1-23(2,3)26-22-21(25-20-15-24-13-14-27(20)22)19-12-11-17(29-19)10-9-16-7-5-6-8-18(16)28-4/h5-8,11-15,26H,1-4H3
InChIKeyXXVUGNPNIHXBQB-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.08
Rot. Bonds3

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

N-tert-butyl-2-[5-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine (PubChem CID 69320361) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is N-tert-butyl-2-[5-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[5-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine
PubChem CID69320361
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC NameN-tert-butyl-2-[5-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine
SMILESCOc1ccccc1C#Cc1ccc(-c2nc3cnccn3c2NC(C)(C)C)s1
InChIInChI=1S/C23H22N4OS/c1-23(2,3)26-22-21(25-20-15-24-13-14-27(20)22)19-12-11-17(29-19)10-9-16-7-5-6-8-18(16)28-4/h5-8,11-15,26H,1-4H3
InChIKeyXXVUGNPNIHXBQB-UHFFFAOYSA-N
XLogP5.08
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.08
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-(2-methoxyphenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine?
The IUPAC name of N-tert-butyl-2-[5-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine (CID 69320361) is N-tert-butyl-2-[5-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine.
What is the SMILES notation for N-tert-butyl-2-[5-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine?
The canonical SMILES for N-tert-butyl-2-[5-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine is COc1ccccc1C#Cc1ccc(-c2nc3cnccn3c2NC(C)(C)C)s1.
What is the InChIKey of N-tert-butyl-2-[5-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine?
The InChIKey is XXVUGNPNIHXBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-23(2,3)26-22-21(25-20-15-24-13-14-27(20)22)19-12-11-17(29-19)10-9-16-7-5-6-8-18(16)28-4/h5-8,11-15,26H,1-4H3.
What are the key properties of N-tert-butyl-2-[5-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine?
N-tert-butyl-2-[5-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine has a molecular weight of 402.52 g/mol, XLogP of 5.08, 3 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-(2-methoxyphenyl)ethynyl]thiophen-2-yl]imidazo[1,2-a]pyrazin-3-amine is sourced from PubChem (CID 69320361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).