[[amino-[4-[[[2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] methanesulfonate

C25H28F3N7O5S — CID 72644251

About [[amino-[4-[[[2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] methanesulfonate

[[amino-[4-[[[2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] methanesulfonate (PubChem CID 72644251) has the molecular formula C25H28F3N7O5S and a molecular weight of 595.60 g/mol. Its IUPAC name is [[amino-[4-[[[2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] methanesulfonate.

Molecular Properties

• Compound Name: [[amino-[4-[[[2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] methanesulfonate
• PubChem CID: 72644251
• Molecular Formula: C25H28F3N7O5S
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.18
• IUPAC Name: [[amino-[4-[[[2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] methanesulfonate
• SMILES: CC(C)Nc1ncc(-c2cc(N)cc(C(F)(F)F)c2)n(CC(=O)NCc2ccc(C(N)=NOS(C)(=O)=O)cc2)c1=O
• InChI: InChI=1S/C25H28F3N7O5S/c1-14(2)33-23-24(37)35(20(12-32-23)17-8-18(25(26,27)28)10-19(29)9-17)13-21(36)31-11-15-4-6-16(7-5-15)22(30)34-40-41(3,38)39/h4-10,12,14H,11,13,29H2,1-3H3,(H2,30,34)(H,31,36)(H,32,33)
• InChIKey: XXSGALWIJCSEAQ-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 183.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.60
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-[[[2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] methanesulfonate?

The IUPAC name of [[amino-[4-[[[2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] methanesulfonate (CID 72644251) is [[amino-[4-[[[2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] methanesulfonate.

What is the SMILES notation for [[amino-[4-[[[2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] methanesulfonate?

The canonical SMILES for [[amino-[4-[[[2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] methanesulfonate is CC(C)Nc1ncc(-c2cc(N)cc(C(F)(F)F)c2)n(CC(=O)NCc2ccc(C(N)=NOS(C)(=O)=O)cc2)c1=O.

What is the InChIKey of [[amino-[4-[[[2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] methanesulfonate?

The InChIKey is XXSGALWIJCSEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O5S/c1-14(2)33-23-24(37)35(20(12-32-23)17-8-18(25(26,27)28)10-19(29)9-17)13-21(36)31-11-15-4-6-16(7-5-15)22(30)34-40-41(3,38)39/h4-10,12,14H,11,13,29H2,1-3H3,(H2,30,34)(H,31,36)(H,32,33).

What are the key properties of [[amino-[4-[[[2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] methanesulfonate?

[[amino-[4-[[[2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] methanesulfonate has a molecular weight of 595.60 g/mol, XLogP of 2.24, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[amino-[4-[[[2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] methanesulfonate is sourced from PubChem (CID 72644251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).