[[[3-tert-butyl-1-[4-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]amino]-[4-[(3-ethoxy-2-formamido-4-pyridinyl)oxy]-2-methylsulfanylanilino]methylidene]vanadium

C35H43N7O4SV — CID 170611856

About [[[3-tert-butyl-1-[4-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]amino]-[4-[(3-ethoxy-2-formamido-4-pyridinyl)oxy]-2-methylsulfanylanilino]methylidene]vanadium

[[[3-tert-butyl-1-[4-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]amino]-[4-[(3-ethoxy-2-formamido-4-pyridinyl)oxy]-2-methylsulfanylanilino]methylidene]vanadium (PubChem CID 170611856) has the molecular formula C35H43N7O4SV and a molecular weight of 708.79 g/mol. Its IUPAC name is [[[3-tert-butyl-1-[4-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]amino]-[4-[(3-ethoxy-2-formamido-4-pyridinyl)oxy]-2-methylsulfanylanilino]methylidene]vanadium.

Molecular Properties

• Compound Name: [[[3-tert-butyl-1-[4-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]amino]-[4-[(3-ethoxy-2-formamido-4-pyridinyl)oxy]-2-methylsulfanylanilino]methylidene]vanadium
• PubChem CID: 170611856
• Molecular Formula: C35H43N7O4SV
• Molecular Weight: 708.79 g/mol
• Exact Mass: 708.25
• IUPAC Name: [[[3-tert-butyl-1-[4-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]amino]-[4-[(3-ethoxy-2-formamido-4-pyridinyl)oxy]-2-methylsulfanylanilino]methylidene]vanadium
• SMILES: CCOc1c(Oc2ccc(NC(=[V])Nc3cc(C(C)(C)C)nn3-c3ccc(CCN4CCOCC4)cc3)c(SC)c2)ccnc1NC=O
• InChI: InChI=1S/C35H43N7O4S.V/c1-6-45-33-29(13-15-36-34(33)39-24-43)46-27-11-12-28(30(21-27)47-5)37-23-38-32-22-31(35(2,3)4)40-42(32)26-9-7-25(8-10-26)14-16-41-17-19-44-20-18-41;/h7-13,15,21-22,24,37-38H,6,14,16-20H2,1-5H3,(H,36,39,43)
• InChIKey: JBICVOPXEDTXQY-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 114.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.79
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[3-tert-butyl-1-[4-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]amino]-[4-[(3-ethoxy-2-formamido-4-pyridinyl)oxy]-2-methylsulfanylanilino]methylidene]vanadium?

The IUPAC name of [[[3-tert-butyl-1-[4-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]amino]-[4-[(3-ethoxy-2-formamido-4-pyridinyl)oxy]-2-methylsulfanylanilino]methylidene]vanadium (CID 170611856) is [[[3-tert-butyl-1-[4-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]amino]-[4-[(3-ethoxy-2-formamido-4-pyridinyl)oxy]-2-methylsulfanylanilino]methylidene]vanadium.

What is the SMILES notation for [[[3-tert-butyl-1-[4-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]amino]-[4-[(3-ethoxy-2-formamido-4-pyridinyl)oxy]-2-methylsulfanylanilino]methylidene]vanadium?

The canonical SMILES for [[[3-tert-butyl-1-[4-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]amino]-[4-[(3-ethoxy-2-formamido-4-pyridinyl)oxy]-2-methylsulfanylanilino]methylidene]vanadium is CCOc1c(Oc2ccc(NC(=[V])Nc3cc(C(C)(C)C)nn3-c3ccc(CCN4CCOCC4)cc3)c(SC)c2)ccnc1NC=O.

What is the InChIKey of [[[3-tert-butyl-1-[4-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]amino]-[4-[(3-ethoxy-2-formamido-4-pyridinyl)oxy]-2-methylsulfanylanilino]methylidene]vanadium?

The InChIKey is JBICVOPXEDTXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O4S.V/c1-6-45-33-29(13-15-36-34(33)39-24-43)46-27-11-12-28(30(21-27)47-5)37-23-38-32-22-31(35(2,3)4)40-42(32)26-9-7-25(8-10-26)14-16-41-17-19-44-20-18-41;/h7-13,15,21-22,24,37-38H,6,14,16-20H2,1-5H3,(H,36,39,43);.

What are the key properties of [[[3-tert-butyl-1-[4-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]amino]-[4-[(3-ethoxy-2-formamido-4-pyridinyl)oxy]-2-methylsulfanylanilino]methylidene]vanadium?

[[[3-tert-butyl-1-[4-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]amino]-[4-[(3-ethoxy-2-formamido-4-pyridinyl)oxy]-2-methylsulfanylanilino]methylidene]vanadium has a molecular weight of 708.79 g/mol, XLogP of 6.08, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[[3-tert-butyl-1-[4-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]amino]-[4-[(3-ethoxy-2-formamido-4-pyridinyl)oxy]-2-methylsulfanylanilino]methylidene]vanadium is sourced from PubChem (CID 170611856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).