2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-ethyl-5-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

C29H34FN7O4S — CID 137469690

About 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-ethyl-5-fluorophenyl)ethyl]-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-(2-cyanoethoxy)-2-(2-ethyl-5-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (PubChem CID 137469690) has the molecular formula C29H34FN7O4S and a molecular weight of 595.70 g/mol. Its IUPAC name is 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-ethyl-5-fluorophenyl)ethyl]-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-(2-cyanoethoxy)-2-(2-ethyl-5-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
• PubChem CID: 137469690
• Molecular Formula: C29H34FN7O4S
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.24
• IUPAC Name: 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-ethyl-5-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
• SMILES: CCc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N
• InChI: InChI=1S/C29H34FN7O4S/c1-7-19-9-10-20(30)15-21(19)22(41-14-8-11-31)16-35-26-23(18(4)25(42-26)37-32-12-13-33-37)24(38)36(28(35)40)29(5,6)27(39)34-17(2)3/h9-10,12-13,15,17,22H,7-8,14,16H2,1-6H3,(H,34,39)/t22-/m0/s1
• InChIKey: HNNSDWUJYRRRFU-QFIPXVFZSA-N
• XLogP: 3.75
• TPSA: 136.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-ethyl-5-fluorophenyl)ethyl]-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-(2-cyanoethoxy)-2-(2-ethyl-5-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (CID 137469690) is 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-ethyl-5-fluorophenyl)ethyl]-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-(2-cyanoethoxy)-2-(2-ethyl-5-fluorophenyl)ethyl]-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-(2-cyanoethoxy)-2-(2-ethyl-5-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is CCc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N.

What is the InChIKey of 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-ethyl-5-fluorophenyl)ethyl]-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 HNNSDWUJYRRRFU-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H34FN7O4S/c1-7-19-9-10-20(30)15-21(19)22(41-14-8-11-31)16-35-26-23(18(4)25(42-26)37-32-12-13-33-37)24(38)36(28(35)40)29(5,6)27(39)34-17(2)3/h9-10,12-13,15,17,22H,7-8,14,16H2,1-6H3,(H,34,39)/t22-/m0/s1.

What are the key properties of 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-ethyl-5-fluorophenyl)ethyl]-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-(2-cyanoethoxy)-2-(2-ethyl-5-fluorophenyl)ethyl]-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 595.70 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-ethyl-5-fluorophenyl)ethyl]-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 137469690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).