3-N-[2-[3-amino-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazin-2-yl]oxyethyl]-5-N-methylsulfanylpyridine-3,5-diamine

C25H25N9OS — CID 154658290

About 3-N-[2-[3-amino-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazin-2-yl]oxyethyl]-5-N-methylsulfanylpyridine-3,5-diamine

3-N-[2-[3-amino-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazin-2-yl]oxyethyl]-5-N-methylsulfanylpyridine-3,5-diamine (PubChem CID 154658290) has the molecular formula C25H25N9OS and a molecular weight of 499.60 g/mol. Its IUPAC name is 3-N-[2-[3-amino-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazin-2-yl]oxyethyl]-5-N-methylsulfanylpyridine-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[2-[3-amino-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazin-2-yl]oxyethyl]-5-N-methylsulfanylpyridine-3,5-diamine
• PubChem CID: 154658290
• Molecular Formula: C25H25N9OS
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.19
• IUPAC Name: 3-N-[2-[3-amino-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazin-2-yl]oxyethyl]-5-N-methylsulfanylpyridine-3,5-diamine
• SMILES: CSNc1cncc(NCCOc2nc(-c3ccc4ncccc4c3)c(-c3ccn(C)n3)nc2N)c1
• InChI: InChI=1S/C25H25N9OS/c1-34-10-7-21(32-34)23-22(17-5-6-20-16(12-17)4-3-8-29-20)31-25(24(26)30-23)35-11-9-28-18-13-19(33-36-2)15-27-14-18/h3-8,10,12-15,28,33H,9,11H2,1-2H3,(H2,26,30)
• InChIKey: LEHFTYNEIFLPID-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 128.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[3-amino-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazin-2-yl]oxyethyl]-5-N-methylsulfanylpyridine-3,5-diamine?

The IUPAC name of 3-N-[2-[3-amino-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazin-2-yl]oxyethyl]-5-N-methylsulfanylpyridine-3,5-diamine (CID 154658290) is 3-N-[2-[3-amino-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazin-2-yl]oxyethyl]-5-N-methylsulfanylpyridine-3,5-diamine.

What is the SMILES notation for 3-N-[2-[3-amino-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazin-2-yl]oxyethyl]-5-N-methylsulfanylpyridine-3,5-diamine?

The canonical SMILES for 3-N-[2-[3-amino-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazin-2-yl]oxyethyl]-5-N-methylsulfanylpyridine-3,5-diamine is CSNc1cncc(NCCOc2nc(-c3ccc4ncccc4c3)c(-c3ccn(C)n3)nc2N)c1.

What is the InChIKey of 3-N-[2-[3-amino-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazin-2-yl]oxyethyl]-5-N-methylsulfanylpyridine-3,5-diamine?

The InChIKey is LEHFTYNEIFLPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9OS/c1-34-10-7-21(32-34)23-22(17-5-6-20-16(12-17)4-3-8-29-20)31-25(24(26)30-23)35-11-9-28-18-13-19(33-36-2)15-27-14-18/h3-8,10,12-15,28,33H,9,11H2,1-2H3,(H2,26,30).

What are the key properties of 3-N-[2-[3-amino-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazin-2-yl]oxyethyl]-5-N-methylsulfanylpyridine-3,5-diamine?

3-N-[2-[3-amino-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazin-2-yl]oxyethyl]-5-N-methylsulfanylpyridine-3,5-diamine has a molecular weight of 499.60 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[2-[3-amino-5-(1-methylpyrazol-3-yl)-6-quinolin-6-ylpyrazin-2-yl]oxyethyl]-5-N-methylsulfanylpyridine-3,5-diamine is sourced from PubChem (CID 154658290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).