3-amino-6-[4-[2-[4-[5-amino-6-[[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]phenyl]pyrazine-2-carboxylic acid

C34H34N7O4PS — CID 166696518

About 3-amino-6-[4-[2-[4-[5-amino-6-[[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]phenyl]pyrazine-2-carboxylic acid

3-amino-6-[4-[2-[4-[5-amino-6-[[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]phenyl]pyrazine-2-carboxylic acid (PubChem CID 166696518) has the molecular formula C34H34N7O4PS and a molecular weight of 667.73 g/mol. Its IUPAC name is 3-amino-6-[4-[2-[4-[5-amino-6-[[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]phenyl]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-6-[4-[2-[4-[5-amino-6-[[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]phenyl]pyrazine-2-carboxylic acid
• PubChem CID: 166696518
• Molecular Formula: C34H34N7O4PS
• Molecular Weight: 667.73 g/mol
• Exact Mass: 667.21
• IUPAC Name: 3-amino-6-[4-[2-[4-[5-amino-6-[[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]phenyl]pyrazine-2-carboxylic acid
• SMILES: CCP(CSc1ccc(NC(=O)c2nc(-c3ccc(CCc4ccc(-c5cnc(N)c(C(=O)O)n5)cc4)cc3)cnc2N)cc1)OC
• InChI: InChI=1S/C34H34N7O4PS/c1-3-46(45-2)20-47-26-16-14-25(15-17-26)39-33(42)29-31(35)37-18-27(40-29)23-10-6-21(7-11-23)4-5-22-8-12-24(13-9-22)28-19-38-32(36)30(41-28)34(43)44/h6-19H,3-5,20H2,1-2H3,(H2,35,37)(H2,36,38)(H,39,42)(H,43,44)
• InChIKey: ADUXLZCIVXCVMK-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 179.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.73
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[2-[4-[5-amino-6-[[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]phenyl]pyrazine-2-carboxylic acid?

The IUPAC name of 3-amino-6-[4-[2-[4-[5-amino-6-[[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]phenyl]pyrazine-2-carboxylic acid (CID 166696518) is 3-amino-6-[4-[2-[4-[5-amino-6-[[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]phenyl]pyrazine-2-carboxylic acid.

What is the SMILES notation for 3-amino-6-[4-[2-[4-[5-amino-6-[[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]phenyl]pyrazine-2-carboxylic acid?

The canonical SMILES for 3-amino-6-[4-[2-[4-[5-amino-6-[[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]phenyl]pyrazine-2-carboxylic acid is CCP(CSc1ccc(NC(=O)c2nc(-c3ccc(CCc4ccc(-c5cnc(N)c(C(=O)O)n5)cc4)cc3)cnc2N)cc1)OC.

What is the InChIKey of 3-amino-6-[4-[2-[4-[5-amino-6-[[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]phenyl]pyrazine-2-carboxylic acid?

The InChIKey is ADUXLZCIVXCVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N7O4PS/c1-3-46(45-2)20-47-26-16-14-25(15-17-26)39-33(42)29-31(35)37-18-27(40-29)23-10-6-21(7-11-23)4-5-22-8-12-24(13-9-22)28-19-38-32(36)30(41-28)34(43)44/h6-19H,3-5,20H2,1-2H3,(H2,35,37)(H2,36,38)(H,39,42)(H,43,44).

What are the key properties of 3-amino-6-[4-[2-[4-[5-amino-6-[[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]phenyl]pyrazine-2-carboxylic acid?

3-amino-6-[4-[2-[4-[5-amino-6-[[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]phenyl]pyrazine-2-carboxylic acid has a molecular weight of 667.73 g/mol, XLogP of 6.61, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[4-[2-[4-[5-amino-6-[[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]phenyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 166696518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).