3-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide

C33H47ClFN7O2SSi — CID 175604671

About 3-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide

3-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 175604671) has the molecular formula C33H47ClFN7O2SSi and a molecular weight of 688.39 g/mol. Its IUPAC name is 3-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

• Compound Name: 3-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
• PubChem CID: 175604671
• Molecular Formula: C33H47ClFN7O2SSi
• Molecular Weight: 688.39 g/mol
• Exact Mass: 687.30
• IUPAC Name: 3-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
• SMILES: CN1CCN(C(CC(N)=O)c2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3SC(C)(C)CO[Si](C)(C)C(C)(C)C)ccn2)CC1
• InChI: InChI=1S/C33H47ClFN7O2SSi/c1-32(2,3)46(7,8)44-21-33(4,5)45-31-28(19-26(39-40-31)24-17-22(34)9-10-25(24)35)38-23-11-12-37-27(18-23)29(20-30(36)43)42-15-13-41(6)14-16-42/h9-12,17-19,29H,13-16,20-21H2,1-8H3,(H2,36,43)(H,37,38,39)
• InChIKey: UETWXIFMRYXTLJ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.39
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?

The IUPAC name of 3-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (CID 175604671) is 3-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide.

What is the SMILES notation for 3-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?

The canonical SMILES for 3-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is CN1CCN(C(CC(N)=O)c2cc(Nc3cc(-c4cc(Cl)ccc4F)nnc3SC(C)(C)CO[Si](C)(C)C(C)(C)C)ccn2)CC1.

What is the InChIKey of 3-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?

The InChIKey is UETWXIFMRYXTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47ClFN7O2SSi/c1-32(2,3)46(7,8)44-21-33(4,5)45-31-28(19-26(39-40-31)24-17-22(34)9-10-25(24)35)38-23-11-12-37-27(18-23)29(20-30(36)43)42-15-13-41(6)14-16-42/h9-12,17-19,29H,13-16,20-21H2,1-8H3,(H2,36,43)(H,37,38,39).

What are the key properties of 3-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?

3-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 688.39 g/mol, XLogP of 7.13, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 175604671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).