2-[1-[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;3-hydroxy-2-methylpropanenitrile

C30H38FN7O4S — CID 145319837

About 2-[1-[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;3-hydroxy-2-methylpropanenitrile

2-[1-[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;3-hydroxy-2-methylpropanenitrile (PubChem CID 145319837) has the molecular formula C30H38FN7O4S and a molecular weight of 611.74 g/mol. Its IUPAC name is 2-[1-[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;3-hydroxy-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[1-[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;3-hydroxy-2-methylpropanenitrile
• PubChem CID: 145319837
• Molecular Formula: C30H38FN7O4S
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.27
• IUPAC Name: 2-[1-[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;3-hydroxy-2-methylpropanenitrile
• SMILES: CC(C#N)CO.CCc1ccc(F)cc1CCn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21
• InChI: InChI=1S/C26H31FN6O3S.C4H7NO/c1-7-17-8-9-19(27)14-18(17)10-13-31-23-20(16(4)22(37-23)33-28-11-12-29-33)21(34)32(25(31)36)26(5,6)24(35)30-15(2)3;1-4(2-5)3-6/h8-9,11-12,14-15H,7,10,13H2,1-6H3,(H,30,35);4,6H,3H2,1H3
• InChIKey: ZISWQKXRLIEJFA-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 147.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[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;3-hydroxy-2-methylpropanenitrile?

The IUPAC name of 2-[1-[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;3-hydroxy-2-methylpropanenitrile (CID 145319837) is 2-[1-[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;3-hydroxy-2-methylpropanenitrile.

What is the SMILES notation for 2-[1-[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;3-hydroxy-2-methylpropanenitrile?

The canonical SMILES for 2-[1-[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;3-hydroxy-2-methylpropanenitrile is CC(C#N)CO.CCc1ccc(F)cc1CCn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21.

What is the InChIKey of 2-[1-[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;3-hydroxy-2-methylpropanenitrile?

The InChIKey is ZISWQKXRLIEJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O3S.C4H7NO/c1-7-17-8-9-19(27)14-18(17)10-13-31-23-20(16(4)22(37-23)33-28-11-12-29-33)21(34)32(25(31)36)26(5,6)24(35)30-15(2)3;1-4(2-5)3-6/h8-9,11-12,14-15H,7,10,13H2,1-6H3,(H,30,35);4,6H,3H2,1H3.

What are the key properties of 2-[1-[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;3-hydroxy-2-methylpropanenitrile?

2-[1-[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;3-hydroxy-2-methylpropanenitrile has a molecular weight of 611.74 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[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;3-hydroxy-2-methylpropanenitrile is sourced from PubChem (CID 145319837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).