tert-butyl N-[2-[2-[3,5-difluoro-2-(4-pyrazolo[1,5-a]pyrimidin-3-ylthieno[2,3-d]pyridazin-7-yl)phenoxy]ethoxy]ethyl]carbamate

C27H26F2N6O4S — CID 176700773

About tert-butyl N-[2-[2-[3,5-difluoro-2-(4-pyrazolo[1,5-a]pyrimidin-3-ylthieno[2,3-d]pyridazin-7-yl)phenoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[3,5-difluoro-2-(4-pyrazolo[1,5-a]pyrimidin-3-ylthieno[2,3-d]pyridazin-7-yl)phenoxy]ethoxy]ethyl]carbamate (PubChem CID 176700773) has the molecular formula C27H26F2N6O4S and a molecular weight of 568.61 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[3,5-difluoro-2-(4-pyrazolo[1,5-a]pyrimidin-3-ylthieno[2,3-d]pyridazin-7-yl)phenoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[3,5-difluoro-2-(4-pyrazolo[1,5-a]pyrimidin-3-ylthieno[2,3-d]pyridazin-7-yl)phenoxy]ethoxy]ethyl]carbamate
• PubChem CID: 176700773
• Molecular Formula: C27H26F2N6O4S
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.17
• IUPAC Name: tert-butyl N-[2-[2-[3,5-difluoro-2-(4-pyrazolo[1,5-a]pyrimidin-3-ylthieno[2,3-d]pyridazin-7-yl)phenoxy]ethoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOCCOc1cc(F)cc(F)c1-c1nnc(-c2cnn3cccnc23)c2ccsc12
• InChI: InChI=1S/C27H26F2N6O4S/c1-27(2,3)39-26(36)31-7-9-37-10-11-38-20-14-16(28)13-19(29)21(20)23-24-17(5-12-40-24)22(33-34-23)18-15-32-35-8-4-6-30-25(18)35/h4-6,8,12-15H,7,9-11H2,1-3H3,(H,31,36)
• InChIKey: KKKJWVDXIMRXRY-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 112.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[3,5-difluoro-2-(4-pyrazolo[1,5-a]pyrimidin-3-ylthieno[2,3-d]pyridazin-7-yl)phenoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[3,5-difluoro-2-(4-pyrazolo[1,5-a]pyrimidin-3-ylthieno[2,3-d]pyridazin-7-yl)phenoxy]ethoxy]ethyl]carbamate (CID 176700773) is tert-butyl N-[2-[2-[3,5-difluoro-2-(4-pyrazolo[1,5-a]pyrimidin-3-ylthieno[2,3-d]pyridazin-7-yl)phenoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[3,5-difluoro-2-(4-pyrazolo[1,5-a]pyrimidin-3-ylthieno[2,3-d]pyridazin-7-yl)phenoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[3,5-difluoro-2-(4-pyrazolo[1,5-a]pyrimidin-3-ylthieno[2,3-d]pyridazin-7-yl)phenoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCOc1cc(F)cc(F)c1-c1nnc(-c2cnn3cccnc23)c2ccsc12.

What is the InChIKey of tert-butyl N-[2-[2-[3,5-difluoro-2-(4-pyrazolo[1,5-a]pyrimidin-3-ylthieno[2,3-d]pyridazin-7-yl)phenoxy]ethoxy]ethyl]carbamate?

The InChIKey is KKKJWVDXIMRXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O4S/c1-27(2,3)39-26(36)31-7-9-37-10-11-38-20-14-16(28)13-19(29)21(20)23-24-17(5-12-40-24)22(33-34-23)18-15-32-35-8-4-6-30-25(18)35/h4-6,8,12-15H,7,9-11H2,1-3H3,(H,31,36).

What are the key properties of tert-butyl N-[2-[2-[3,5-difluoro-2-(4-pyrazolo[1,5-a]pyrimidin-3-ylthieno[2,3-d]pyridazin-7-yl)phenoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[3,5-difluoro-2-(4-pyrazolo[1,5-a]pyrimidin-3-ylthieno[2,3-d]pyridazin-7-yl)phenoxy]ethoxy]ethyl]carbamate has a molecular weight of 568.61 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[3,5-difluoro-2-(4-pyrazolo[1,5-a]pyrimidin-3-ylthieno[2,3-d]pyridazin-7-yl)phenoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 176700773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).