3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-hydroxy-3-methylbutoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C31H40FN5O6S — CID 157442993

About 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-hydroxy-3-methylbutoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-hydroxy-3-methylbutoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 157442993) has the molecular formula C31H40FN5O6S and a molecular weight of 629.76 g/mol. Its IUPAC name is 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-hydroxy-3-methylbutoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-hydroxy-3-methylbutoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 157442993
• Molecular Formula: C31H40FN5O6S
• Molecular Weight: 629.76 g/mol
• Exact Mass: 629.27
• IUPAC Name: 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-hydroxy-3-methylbutoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC(C)(C)O
• InChI: InChI=1S/C31H40FN5O6S/c1-18(2)15-24(38)31(6,7)36-26(39)25-19(3)27(37-33-12-13-34-37)44-28(25)35(29(36)40)17-23(43-14-11-30(4,5)41)21-16-20(32)9-10-22(21)42-8/h9-10,12-13,16,18,23,41H,11,14-15,17H2,1-8H3/t23-/m0/s1
• InChIKey: PJKYIJSGZHDYAD-QHCPKHFHSA-N
• XLogP: 4.53
• TPSA: 130.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.76
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-hydroxy-3-methylbutoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-hydroxy-3-methylbutoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 157442993) is 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-hydroxy-3-methylbutoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-hydroxy-3-methylbutoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-hydroxy-3-methylbutoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)CC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC(C)(C)O.

What is the InChIKey of 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-hydroxy-3-methylbutoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is PJKYIJSGZHDYAD-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H40FN5O6S/c1-18(2)15-24(38)31(6,7)36-26(39)25-19(3)27(37-33-12-13-34-37)44-28(25)35(29(36)40)17-23(43-14-11-30(4,5)41)21-16-20(32)9-10-22(21)42-8/h9-10,12-13,16,18,23,41H,11,14-15,17H2,1-8H3/t23-/m0/s1.

What are the key properties of 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-hydroxy-3-methylbutoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-hydroxy-3-methylbutoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 629.76 g/mol, XLogP of 4.53, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-hydroxy-3-methylbutoxy)ethyl]-5-methyl-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 157442993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).