2-[1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

C31H39FN6O6S — CID 129165620

About 2-[1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

2-[1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (PubChem CID 129165620) has the molecular formula C31H39FN6O6S and a molecular weight of 642.75 g/mol. Its IUPAC name is 2-[1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
• PubChem CID: 129165620
• Molecular Formula: C31H39FN6O6S
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.26
• IUPAC Name: 2-[1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
• SMILES: Cc1c(-n2nccn2)sc2c1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)n2C[C@H](OC(C)C)c1cc(F)ccc1OCC1COC1
• InChI: InChI=1S/C31H39FN6O6S/c1-17(2)35-29(40)31(6,7)37-26(39)25-19(5)27(38-33-10-11-34-38)45-28(25)36(30(37)41)13-24(44-18(3)4)22-12-21(32)8-9-23(22)43-16-20-14-42-15-20/h8-12,17-18,20,24H,13-16H2,1-7H3,(H,35,40)/t24-/m0/s1
• InChIKey: ZVCUNASAFMZRNE-DEOSSOPVSA-N
• XLogP: 3.70
• TPSA: 131.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (CID 129165620) is 2-[1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is Cc1c(-n2nccn2)sc2c1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)n2C[C@H](OC(C)C)c1cc(F)ccc1OCC1COC1.

What is the InChIKey of 2-[1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

The InChIKey is ZVCUNASAFMZRNE-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H39FN6O6S/c1-17(2)35-29(40)31(6,7)37-26(39)25-19(5)27(38-33-10-11-34-38)45-28(25)36(30(37)41)13-24(44-18(3)4)22-12-21(32)8-9-23(22)43-16-20-14-42-15-20/h8-12,17-18,20,24H,13-16H2,1-7H3,(H,35,40)/t24-/m0/s1.

What are the key properties of 2-[1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

2-[1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide has a molecular weight of 642.75 g/mol, XLogP of 3.70, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R)-2-[5-fluoro-2-(oxetan-3-ylmethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 129165620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).