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

C25H28N8O2S — CID 88975537

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

2-[4-[[5-(1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide (PubChem CID 88975537) has the molecular formula C25H28N8O2S and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[4-[[5-(1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[4-[[5-(1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide
• PubChem CID: 88975537
• Molecular Formula: C25H28N8O2S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.21
• IUPAC Name: 2-[4-[[5-(1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide
• SMILES: C=C(C(N)=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cccc5[nH]ccc45)nc3s2)CC1
• InChI: InChI=1S/C25H28N8O2S/c1-16(22(26)34)32-9-7-31(8-10-32)15-20-28-21-24(33-11-13-35-14-12-33)29-23(30-25(21)36-20)18-3-2-4-19-17(18)5-6-27-19/h2-6,27H,1,7-15H2,(H2,26,34)
• InChIKey: ZIBIIBYUFBTCPQ-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 116.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	2.19
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-(1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide?

The IUPAC name of 2-[4-[[5-(1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide (CID 88975537) is 2-[4-[[5-(1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide.

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

The canonical SMILES for 2-[4-[[5-(1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide is C=C(C(N)=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cccc5[nH]ccc45)nc3s2)CC1.

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

The InChIKey is ZIBIIBYUFBTCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2S/c1-16(22(26)34)32-9-7-31(8-10-32)15-20-28-21-24(33-11-13-35-14-12-33)29-23(30-25(21)36-20)18-3-2-4-19-17(18)5-6-27-19/h2-6,27H,1,7-15H2,(H2,26,34).

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

2-[4-[[5-(1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide has a molecular weight of 504.62 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide is sourced from PubChem (CID 88975537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).