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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-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
SMILESCCP(CSc1ccc(NC(=O)c2nc(-c3ccc(CCc4ccc(-c5cnc(N)c(C(=O)O)n5)cc4)cc3)cnc2N)cc1)OC
InChIInChI=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)
InChIKeyADUXLZCIVXCVMK-UHFFFAOYSA-N
MW667.73 g/mol
LogP6.61
Rot. Bonds13
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).
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Sources
- PubChem CID 166696518 — identifiers, structure, computed properties (public domain)
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