3-(4-fluorophenyl)-2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C28H26FN7O2S — CID 164606215

About 3-(4-fluorophenyl)-2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

3-(4-fluorophenyl)-2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 164606215) has the molecular formula C28H26FN7O2S and a molecular weight of 543.63 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 164606215
• Molecular Formula: C28H26FN7O2S
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.19
• IUPAC Name: 3-(4-fluorophenyl)-2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• SMILES: O=c1ccnc2sc(-c3ccnc(Nc4cccc(N5CCN(CCO)CC5)c4)n3)c(-c3ccc(F)cc3)n12
• InChI: InChI=1S/C28H26FN7O2S/c29-20-6-4-19(5-7-20)25-26(39-28-31-11-9-24(38)36(25)28)23-8-10-30-27(33-23)32-21-2-1-3-22(18-21)35-14-12-34(13-15-35)16-17-37/h1-11,18,37H,12-17H2,(H,30,32,33)
• InChIKey: TVAAKDWPBMEOBZ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 98.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The IUPAC name of 3-(4-fluorophenyl)-2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 164606215) is 3-(4-fluorophenyl)-2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

What is the SMILES notation for 3-(4-fluorophenyl)-2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The canonical SMILES for 3-(4-fluorophenyl)-2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1ccnc2sc(-c3ccnc(Nc4cccc(N5CCN(CCO)CC5)c4)n3)c(-c3ccc(F)cc3)n12.

What is the InChIKey of 3-(4-fluorophenyl)-2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The InChIKey is TVAAKDWPBMEOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O2S/c29-20-6-4-19(5-7-20)25-26(39-28-31-11-9-24(38)36(25)28)23-8-10-30-27(33-23)32-21-2-1-3-22(18-21)35-14-12-34(13-15-35)16-17-37/h1-11,18,37H,12-17H2,(H,30,32,33).

What are the key properties of 3-(4-fluorophenyl)-2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

3-(4-fluorophenyl)-2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 543.63 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-2-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 164606215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).