[2-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]-6-methylphenyl] 2,2,2-trifluoroacetate

C21H21F3N6O4S — CID 87288013

About [2-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]-6-methylphenyl] 2,2,2-trifluoroacetate

[2-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]-6-methylphenyl] 2,2,2-trifluoroacetate (PubChem CID 87288013) has the molecular formula C21H21F3N6O4S and a molecular weight of 510.50 g/mol. Its IUPAC name is [2-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]-6-methylphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]-6-methylphenyl] 2,2,2-trifluoroacetate
• PubChem CID: 87288013
• Molecular Formula: C21H21F3N6O4S
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.13
• IUPAC Name: [2-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]-6-methylphenyl] 2,2,2-trifluoroacetate
• SMILES: COc1ncnc2sc(NC(=O)N3CCN(Cc4cccc(C)c4OC(=O)C(F)(F)F)CC3)nc12
• InChI: InChI=1S/C21H21F3N6O4S/c1-12-4-3-5-13(15(12)34-18(31)21(22,23)24)10-29-6-8-30(9-7-29)20(32)28-19-27-14-16(33-2)25-11-26-17(14)35-19/h3-5,11H,6-10H2,1-2H3,(H,27,28,32)
• InChIKey: MSOCFKMTEZLJOT-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 109.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]-6-methylphenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]-6-methylphenyl] 2,2,2-trifluoroacetate (CID 87288013) is [2-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]-6-methylphenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]-6-methylphenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]-6-methylphenyl] 2,2,2-trifluoroacetate is COc1ncnc2sc(NC(=O)N3CCN(Cc4cccc(C)c4OC(=O)C(F)(F)F)CC3)nc12.

What is the InChIKey of [2-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]-6-methylphenyl] 2,2,2-trifluoroacetate?

The InChIKey is MSOCFKMTEZLJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O4S/c1-12-4-3-5-13(15(12)34-18(31)21(22,23)24)10-29-6-8-30(9-7-29)20(32)28-19-27-14-16(33-2)25-11-26-17(14)35-19/h3-5,11H,6-10H2,1-2H3,(H,27,28,32).

What are the key properties of [2-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]-6-methylphenyl] 2,2,2-trifluoroacetate?

[2-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]-6-methylphenyl] 2,2,2-trifluoroacetate has a molecular weight of 510.50 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)carbamoyl]piperazin-1-yl]methyl]-6-methylphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87288013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).