4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide

C25H23FN8OS — CID 66759330

About 4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide

4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide (PubChem CID 66759330) has the molecular formula C25H23FN8OS and a molecular weight of 502.58 g/mol. Its IUPAC name is 4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
• PubChem CID: 66759330
• Molecular Formula: C25H23FN8OS
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.17
• IUPAC Name: 4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
• SMILES: N#Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(CCc5ccc(F)cc5)nc34)CC2)cc1
• InChI: InChI=1S/C25H23FN8OS/c26-18-6-1-16(2-7-18)5-10-20-30-21-22(31-24(28)32-23(21)36-20)33-11-13-34(14-12-33)25(35)29-19-8-3-17(15-27)4-9-19/h1-4,6-9H,5,10-14H2,(H,29,35)(H2,28,31,32)
• InChIKey: NRZNYMJPPMPOML-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 124.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide (CID 66759330) is 4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide is N#Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(CCc5ccc(F)cc5)nc34)CC2)cc1.

What is the InChIKey of 4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?

The InChIKey is NRZNYMJPPMPOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8OS/c26-18-6-1-16(2-7-18)5-10-20-30-21-22(31-24(28)32-23(21)36-20)33-11-13-34(14-12-33)25(35)29-19-8-3-17(15-27)4-9-19/h1-4,6-9H,5,10-14H2,(H,29,35)(H2,28,31,32).

What are the key properties of 4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?

4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 66759330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).