6-[(2,4-dimethoxyphenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one

C34H33FN4O5S — CID 159728097

About 6-[(2,4-dimethoxyphenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one

6-[(2,4-dimethoxyphenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one (PubChem CID 159728097) has the molecular formula C34H33FN4O5S and a molecular weight of 628.73 g/mol. Its IUPAC name is 6-[(2,4-dimethoxyphenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[(2,4-dimethoxyphenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one
• PubChem CID: 159728097
• Molecular Formula: C34H33FN4O5S
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.22
• IUPAC Name: 6-[(2,4-dimethoxyphenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one
• SMILES: COc1ccc(Cn2c(-c3cccc(OC)c3F)nc3sc(N4CCC[C@@H]4C(=O)CCc4ccccc4)nc3c2=O)c(OC)c1
• InChI: InChI=1S/C34H33FN4O5S/c1-42-23-16-15-22(28(19-23)44-3)20-39-31(24-11-7-13-27(43-2)29(24)35)37-32-30(33(39)41)36-34(45-32)38-18-8-12-25(38)26(40)17-14-21-9-5-4-6-10-21/h4-7,9-11,13,15-16,19,25H,8,12,14,17-18,20H2,1-3H3/t25-/m1/s1
• InChIKey: NAWQSGOACAUMLR-RUZDIDTESA-N
• XLogP: 5.90
• TPSA: 95.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dimethoxyphenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one?

The IUPAC name of 6-[(2,4-dimethoxyphenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one (CID 159728097) is 6-[(2,4-dimethoxyphenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one.

What is the SMILES notation for 6-[(2,4-dimethoxyphenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one?

The canonical SMILES for 6-[(2,4-dimethoxyphenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one is COc1ccc(Cn2c(-c3cccc(OC)c3F)nc3sc(N4CCC[C@@H]4C(=O)CCc4ccccc4)nc3c2=O)c(OC)c1.

What is the InChIKey of 6-[(2,4-dimethoxyphenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one?

The InChIKey is NAWQSGOACAUMLR-RUZDIDTESA-N. The full InChI is InChI=1S/C34H33FN4O5S/c1-42-23-16-15-22(28(19-23)44-3)20-39-31(24-11-7-13-27(43-2)29(24)35)37-32-30(33(39)41)36-34(45-32)38-18-8-12-25(38)26(40)17-14-21-9-5-4-6-10-21/h4-7,9-11,13,15-16,19,25H,8,12,14,17-18,20H2,1-3H3/t25-/m1/s1.

What are the key properties of 6-[(2,4-dimethoxyphenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one?

6-[(2,4-dimethoxyphenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one has a molecular weight of 628.73 g/mol, XLogP of 5.90, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,4-dimethoxyphenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-2-[(2R)-2-(3-phenylpropanoyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one is sourced from PubChem (CID 159728097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).