6-(3-chlorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C20H16ClN7OS — CID 50996436

About 6-(3-chlorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6-(3-chlorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50996436) has the molecular formula C20H16ClN7OS and a molecular weight of 437.92 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-(3-chlorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 50996436
• Molecular Formula: C20H16ClN7OS
• Molecular Weight: 437.92 g/mol
• Exact Mass: 437.08
• IUPAC Name: 6-(3-chlorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• SMILES: Cc1csc2nc(C(C)Nc3ncnc4nc[nH]c34)c(-c3cccc(Cl)c3)c(=O)n12
• InChI: InChI=1S/C20H16ClN7OS/c1-10-7-30-20-27-15(11(2)26-18-16-17(23-8-22-16)24-9-25-18)14(19(29)28(10)20)12-4-3-5-13(21)6-12/h3-9,11H,1-2H3,(H2,22,23,24,25,26)
• InChIKey: LXNLAAPNWSFTKG-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.92
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The IUPAC name of 6-(3-chlorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 50996436) is 6-(3-chlorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

What is the SMILES notation for 6-(3-chlorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The canonical SMILES for 6-(3-chlorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(C(C)Nc3ncnc4nc[nH]c34)c(-c3cccc(Cl)c3)c(=O)n12.

What is the InChIKey of 6-(3-chlorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The InChIKey is LXNLAAPNWSFTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN7OS/c1-10-7-30-20-27-15(11(2)26-18-16-17(23-8-22-16)24-9-25-18)14(19(29)28(10)20)12-4-3-5-13(21)6-12/h3-9,11H,1-2H3,(H2,22,23,24,25,26).

What are the key properties of 6-(3-chlorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

6-(3-chlorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 437.92 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chlorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50996436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).