1-[4-[5-amino-2-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone

C26H29FN6O3S — CID 66802287

About 1-[4-[5-amino-2-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone

1-[4-[5-amino-2-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone (PubChem CID 66802287) has the molecular formula C26H29FN6O3S and a molecular weight of 524.62 g/mol. Its IUPAC name is 1-[4-[5-amino-2-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[4-[5-amino-2-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
• PubChem CID: 66802287
• Molecular Formula: C26H29FN6O3S
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.20
• IUPAC Name: 1-[4-[5-amino-2-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
• SMILES: CCOC1(F)C=CC(c2nc3c(N4CCN(C(=O)COc5cccc(C)c5)CC4)nc(N)nc3s2)=CC1
• InChI: InChI=1S/C26H29FN6O3S/c1-3-36-26(27)9-7-18(8-10-26)23-29-21-22(30-25(28)31-24(21)37-23)33-13-11-32(12-14-33)20(34)16-35-19-6-4-5-17(2)15-19/h4-9,15H,3,10-14,16H2,1-2H3,(H2,28,30,31)
• InChIKey: DAXJSCZLPRQHPY-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 106.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-amino-2-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone?

The IUPAC name of 1-[4-[5-amino-2-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone (CID 66802287) is 1-[4-[5-amino-2-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone.

What is the SMILES notation for 1-[4-[5-amino-2-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone?

The canonical SMILES for 1-[4-[5-amino-2-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone is CCOC1(F)C=CC(c2nc3c(N4CCN(C(=O)COc5cccc(C)c5)CC4)nc(N)nc3s2)=CC1.

What is the InChIKey of 1-[4-[5-amino-2-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone?

The InChIKey is DAXJSCZLPRQHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3S/c1-3-36-26(27)9-7-18(8-10-26)23-29-21-22(30-25(28)31-24(21)37-23)33-13-11-32(12-14-33)20(34)16-35-19-6-4-5-17(2)15-19/h4-9,15H,3,10-14,16H2,1-2H3,(H2,28,30,31).

What are the key properties of 1-[4-[5-amino-2-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone?

1-[4-[5-amino-2-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone has a molecular weight of 524.62 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-amino-2-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone is sourced from PubChem (CID 66802287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).