N-[2-(2-aminoethylsulfanyl)ethyl]-4-[[3-[4-(2,2-difluoroethyl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide

C26H28F2N6OS — CID 166579754

About N-[2-(2-aminoethylsulfanyl)ethyl]-4-[[3-[4-(2,2-difluoroethyl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide

N-[2-(2-aminoethylsulfanyl)ethyl]-4-[[3-[4-(2,2-difluoroethyl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide (PubChem CID 166579754) has the molecular formula C26H28F2N6OS and a molecular weight of 510.61 g/mol. Its IUPAC name is N-[2-(2-aminoethylsulfanyl)ethyl]-4-[[3-[4-(2,2-difluoroethyl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-(2-aminoethylsulfanyl)ethyl]-4-[[3-[4-(2,2-difluoroethyl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide
• PubChem CID: 166579754
• Molecular Formula: C26H28F2N6OS
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.20
• IUPAC Name: N-[2-(2-aminoethylsulfanyl)ethyl]-4-[[3-[4-(2,2-difluoroethyl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide
• SMILES: Cc1cc(Nc2nccn3c(-c4ccc(CC(F)F)cc4)cnc23)ccc1C(=O)NCCSCCN
• InChI: InChI=1S/C26H28F2N6OS/c1-17-14-20(6-7-21(17)26(35)31-10-13-36-12-8-29)33-24-25-32-16-22(34(25)11-9-30-24)19-4-2-18(3-5-19)15-23(27)28/h2-7,9,11,14,16,23H,8,10,12-13,15,29H2,1H3,(H,30,33)(H,31,35)
• InChIKey: YSZMJWXDVKQFEH-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 97.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethylsulfanyl)ethyl]-4-[[3-[4-(2,2-difluoroethyl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide?

The IUPAC name of N-[2-(2-aminoethylsulfanyl)ethyl]-4-[[3-[4-(2,2-difluoroethyl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide (CID 166579754) is N-[2-(2-aminoethylsulfanyl)ethyl]-4-[[3-[4-(2,2-difluoroethyl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide.

What is the SMILES notation for N-[2-(2-aminoethylsulfanyl)ethyl]-4-[[3-[4-(2,2-difluoroethyl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide?

The canonical SMILES for N-[2-(2-aminoethylsulfanyl)ethyl]-4-[[3-[4-(2,2-difluoroethyl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide is Cc1cc(Nc2nccn3c(-c4ccc(CC(F)F)cc4)cnc23)ccc1C(=O)NCCSCCN.

What is the InChIKey of N-[2-(2-aminoethylsulfanyl)ethyl]-4-[[3-[4-(2,2-difluoroethyl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide?

The InChIKey is YSZMJWXDVKQFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6OS/c1-17-14-20(6-7-21(17)26(35)31-10-13-36-12-8-29)33-24-25-32-16-22(34(25)11-9-30-24)19-4-2-18(3-5-19)15-23(27)28/h2-7,9,11,14,16,23H,8,10,12-13,15,29H2,1H3,(H,30,33)(H,31,35).

What are the key properties of N-[2-(2-aminoethylsulfanyl)ethyl]-4-[[3-[4-(2,2-difluoroethyl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide?

N-[2-(2-aminoethylsulfanyl)ethyl]-4-[[3-[4-(2,2-difluoroethyl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide has a molecular weight of 510.61 g/mol, XLogP of 4.68, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-aminoethylsulfanyl)ethyl]-4-[[3-[4-(2,2-difluoroethyl)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylbenzamide is sourced from PubChem (CID 166579754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).