N-cyclobutyl-2-[1-[2-(5-fluoro-2-hydroxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide

C25H27FN6O4S — CID 145319885

About N-cyclobutyl-2-[1-[2-(5-fluoro-2-hydroxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide

N-cyclobutyl-2-[1-[2-(5-fluoro-2-hydroxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide (PubChem CID 145319885) has the molecular formula C25H27FN6O4S and a molecular weight of 526.59 g/mol. Its IUPAC name is N-cyclobutyl-2-[1-[2-(5-fluoro-2-hydroxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-cyclobutyl-2-[1-[2-(5-fluoro-2-hydroxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide
• PubChem CID: 145319885
• Molecular Formula: C25H27FN6O4S
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.18
• IUPAC Name: N-cyclobutyl-2-[1-[2-(5-fluoro-2-hydroxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide
• SMILES: Cc1c(-n2nccn2)sc2c1c(=O)n(C(C)(C)C(=O)NC1CCC1)c(=O)n2CCc1cc(F)ccc1O
• InChI: InChI=1S/C25H27FN6O4S/c1-14-19-20(34)31(25(2,3)23(35)29-17-5-4-6-17)24(36)30(12-9-15-13-16(26)7-8-18(15)33)22(19)37-21(14)32-27-10-11-28-32/h7-8,10-11,13,17,33H,4-6,9,12H2,1-3H3,(H,29,35)
• InChIKey: VJEIGZOFOGBONP-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 124.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-[1-[2-(5-fluoro-2-hydroxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?

The IUPAC name of N-cyclobutyl-2-[1-[2-(5-fluoro-2-hydroxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide (CID 145319885) is N-cyclobutyl-2-[1-[2-(5-fluoro-2-hydroxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide.

What is the SMILES notation for N-cyclobutyl-2-[1-[2-(5-fluoro-2-hydroxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?

The canonical SMILES for N-cyclobutyl-2-[1-[2-(5-fluoro-2-hydroxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide is Cc1c(-n2nccn2)sc2c1c(=O)n(C(C)(C)C(=O)NC1CCC1)c(=O)n2CCc1cc(F)ccc1O.

What is the InChIKey of N-cyclobutyl-2-[1-[2-(5-fluoro-2-hydroxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?

The InChIKey is VJEIGZOFOGBONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O4S/c1-14-19-20(34)31(25(2,3)23(35)29-17-5-4-6-17)24(36)30(12-9-15-13-16(26)7-8-18(15)33)22(19)37-21(14)32-27-10-11-28-32/h7-8,10-11,13,17,33H,4-6,9,12H2,1-3H3,(H,29,35).

What are the key properties of N-cyclobutyl-2-[1-[2-(5-fluoro-2-hydroxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?

N-cyclobutyl-2-[1-[2-(5-fluoro-2-hydroxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide has a molecular weight of 526.59 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclobutyl-2-[1-[2-(5-fluoro-2-hydroxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide is sourced from PubChem (CID 145319885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).