N-[3-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)anilino]-3-oxopropyl]-5-(dithiolan-3-yl)pentanamide

C28H31N7O3S2 — CID 155522875

About N-[3-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)anilino]-3-oxopropyl]-5-(dithiolan-3-yl)pentanamide

N-[3-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)anilino]-3-oxopropyl]-5-(dithiolan-3-yl)pentanamide (PubChem CID 155522875) has the molecular formula C28H31N7O3S2 and a molecular weight of 577.74 g/mol. Its IUPAC name is N-[3-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)anilino]-3-oxopropyl]-5-(dithiolan-3-yl)pentanamide.

Molecular Properties

• Compound Name: N-[3-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)anilino]-3-oxopropyl]-5-(dithiolan-3-yl)pentanamide
• PubChem CID: 155522875
• Molecular Formula: C28H31N7O3S2
• Molecular Weight: 577.74 g/mol
• Exact Mass: 577.19
• IUPAC Name: N-[3-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)anilino]-3-oxopropyl]-5-(dithiolan-3-yl)pentanamide
• SMILES: Nc1nc(-c2ccc(NC(=O)CCNC(=O)CCCCC3CCSS3)cc2)cn2c(=O)n(-c3ccccc3)nc12
• InChI: InChI=1S/C28H31N7O3S2/c29-26-27-33-35(21-6-2-1-3-7-21)28(38)34(27)18-23(32-26)19-10-12-20(13-11-19)31-25(37)14-16-30-24(36)9-5-4-8-22-15-17-39-40-22/h1-3,6-7,10-13,18,22H,4-5,8-9,14-17H2,(H2,29,32)(H,30,36)(H,31,37)
• InChIKey: PSDRVKSUMXGOJT-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 136.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.74
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)anilino]-3-oxopropyl]-5-(dithiolan-3-yl)pentanamide?

The IUPAC name of N-[3-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)anilino]-3-oxopropyl]-5-(dithiolan-3-yl)pentanamide (CID 155522875) is N-[3-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)anilino]-3-oxopropyl]-5-(dithiolan-3-yl)pentanamide.

What is the SMILES notation for N-[3-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)anilino]-3-oxopropyl]-5-(dithiolan-3-yl)pentanamide?

The canonical SMILES for N-[3-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)anilino]-3-oxopropyl]-5-(dithiolan-3-yl)pentanamide is Nc1nc(-c2ccc(NC(=O)CCNC(=O)CCCCC3CCSS3)cc2)cn2c(=O)n(-c3ccccc3)nc12.

What is the InChIKey of N-[3-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)anilino]-3-oxopropyl]-5-(dithiolan-3-yl)pentanamide?

The InChIKey is PSDRVKSUMXGOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3S2/c29-26-27-33-35(21-6-2-1-3-7-21)28(38)34(27)18-23(32-26)19-10-12-20(13-11-19)31-25(37)14-16-30-24(36)9-5-4-8-22-15-17-39-40-22/h1-3,6-7,10-13,18,22H,4-5,8-9,14-17H2,(H2,29,32)(H,30,36)(H,31,37).

What are the key properties of N-[3-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)anilino]-3-oxopropyl]-5-(dithiolan-3-yl)pentanamide?

N-[3-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)anilino]-3-oxopropyl]-5-(dithiolan-3-yl)pentanamide has a molecular weight of 577.74 g/mol, XLogP of 4.29, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)anilino]-3-oxopropyl]-5-(dithiolan-3-yl)pentanamide is sourced from PubChem (CID 155522875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).