[amino-[4-[[[2-[2-(5-aminothiophen-2-yl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate

C24H25ClF3N7O4S — CID 158941025

About [amino-[4-[[[2-[2-(5-aminothiophen-2-yl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate

[amino-[4-[[[2-[2-(5-aminothiophen-2-yl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate (PubChem CID 158941025) has the molecular formula C24H25ClF3N7O4S and a molecular weight of 600.02 g/mol. Its IUPAC name is [amino-[4-[[[2-[2-(5-aminothiophen-2-yl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [amino-[4-[[[2-[2-(5-aminothiophen-2-yl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate
• PubChem CID: 158941025
• Molecular Formula: C24H25ClF3N7O4S
• Molecular Weight: 600.02 g/mol
• Exact Mass: 599.13
• IUPAC Name: [amino-[4-[[[2-[2-(5-aminothiophen-2-yl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate
• SMILES: NC(=[NH2+])c1ccc(CNC(=O)Cn2c(-c3ccc(N)s3)c(Cl)nc(NC3CCC3)c2=O)cc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C22H24ClN7O2S.C2HF3O2/c23-19-18(15-8-9-16(24)33-15)30(22(32)21(29-19)28-14-2-1-3-14)11-17(31)27-10-12-4-6-13(7-5-12)20(25)26;3-2(4,5)1(6)7/h4-9,14H,1-3,10-11,24H2,(H3,25,26)(H,27,31)(H,28,29);(H,6,7)
• InChIKey: LSAVBBHECPRZAP-UHFFFAOYSA-N
• XLogP: 0.25
• TPSA: 193.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.02
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-[4-[[[2-[2-(5-aminothiophen-2-yl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?

The IUPAC name of [amino-[4-[[[2-[2-(5-aminothiophen-2-yl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate (CID 158941025) is [amino-[4-[[[2-[2-(5-aminothiophen-2-yl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [amino-[4-[[[2-[2-(5-aminothiophen-2-yl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for [amino-[4-[[[2-[2-(5-aminothiophen-2-yl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate is NC(=[NH2+])c1ccc(CNC(=O)Cn2c(-c3ccc(N)s3)c(Cl)nc(NC3CCC3)c2=O)cc1.O=C([O-])C(F)(F)F.

What is the InChIKey of [amino-[4-[[[2-[2-(5-aminothiophen-2-yl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?

The InChIKey is LSAVBBHECPRZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O2S.C2HF3O2/c23-19-18(15-8-9-16(24)33-15)30(22(32)21(29-19)28-14-2-1-3-14)11-17(31)27-10-12-4-6-13(7-5-12)20(25)26;3-2(4,5)1(6)7/h4-9,14H,1-3,10-11,24H2,(H3,25,26)(H,27,31)(H,28,29);(H,6,7).

What are the key properties of [amino-[4-[[[2-[2-(5-aminothiophen-2-yl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate?

[amino-[4-[[[2-[2-(5-aminothiophen-2-yl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate has a molecular weight of 600.02 g/mol, XLogP of 0.25, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[4-[[[2-[2-(5-aminothiophen-2-yl)-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 158941025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).