2-[4-[[5-(5-fluoro-1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide

C25H27FN8O2S — CID 88975509

About 2-[4-[[5-(5-fluoro-1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide

2-[4-[[5-(5-fluoro-1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide (PubChem CID 88975509) has the molecular formula C25H27FN8O2S and a molecular weight of 522.61 g/mol. Its IUPAC name is 2-[4-[[5-(5-fluoro-1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[4-[[5-(5-fluoro-1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide
• PubChem CID: 88975509
• Molecular Formula: C25H27FN8O2S
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.20
• IUPAC Name: 2-[4-[[5-(5-fluoro-1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide
• SMILES: C=C(C(N)=O)N1CCN(Cc2nc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C25H27FN8O2S/c1-15(22(27)35)33-8-6-32(7-9-33)14-19-29-24-21(37-19)25(34-10-12-36-13-11-34)31-23(30-24)20-16-4-5-28-18(16)3-2-17(20)26/h2-5,28H,1,6-14H2,(H2,27,35)
• InChIKey: JSNTVNKJONHFSJ-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 116.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(5-fluoro-1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide?

The IUPAC name of 2-[4-[[5-(5-fluoro-1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide (CID 88975509) is 2-[4-[[5-(5-fluoro-1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide.

What is the SMILES notation for 2-[4-[[5-(5-fluoro-1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide?

The canonical SMILES for 2-[4-[[5-(5-fluoro-1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide is C=C(C(N)=O)N1CCN(Cc2nc3nc(-c4c(F)ccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of 2-[4-[[5-(5-fluoro-1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide?

The InChIKey is JSNTVNKJONHFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O2S/c1-15(22(27)35)33-8-6-32(7-9-33)14-19-29-24-21(37-19)25(34-10-12-36-13-11-34)31-23(30-24)20-16-4-5-28-18(16)3-2-17(20)26/h2-5,28H,1,6-14H2,(H2,27,35).

What are the key properties of 2-[4-[[5-(5-fluoro-1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide?

2-[4-[[5-(5-fluoro-1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide has a molecular weight of 522.61 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(5-fluoro-1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide is sourced from PubChem (CID 88975509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).