2-[1-[2-(2-amino-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

C29H38FN7O5S — CID 154955447

About 2-[1-[2-(2-amino-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)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-[2-(2-amino-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)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 154955447) has the molecular formula C29H38FN7O5S and a molecular weight of 615.73 g/mol. Its IUPAC name is 2-[1-[2-(2-amino-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)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-[2-(2-amino-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)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: 154955447
• Molecular Formula: C29H38FN7O5S
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.26
• IUPAC Name: 2-[1-[2-(2-amino-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
• SMILES: COc1ccc(F)cc1C(Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCC(C)(C)N
• InChI: InChI=1S/C29H38FN7O5S/c1-16(2)34-26(39)29(6,7)36-23(38)22-17(3)24(37-32-11-12-33-37)43-25(22)35(27(36)40)14-21(42-15-28(4,5)31)19-13-18(30)9-10-20(19)41-8/h9-13,16,21H,14-15,31H2,1-8H3,(H,34,39)
• InChIKey: AEGJFMGGZVMHPZ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 148.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-amino-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)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-[2-(2-amino-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (CID 154955447) is 2-[1-[2-(2-amino-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)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-[2-(2-amino-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)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-[2-(2-amino-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is COc1ccc(F)cc1C(Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3nccn3)sc21)OCC(C)(C)N.

What is the InChIKey of 2-[1-[2-(2-amino-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)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 AEGJFMGGZVMHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN7O5S/c1-16(2)34-26(39)29(6,7)36-23(38)22-17(3)24(37-32-11-12-33-37)43-25(22)35(27(36)40)14-21(42-15-28(4,5)31)19-13-18(30)9-10-20(19)41-8/h9-13,16,21H,14-15,31H2,1-8H3,(H,34,39).

What are the key properties of 2-[1-[2-(2-amino-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)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-[2-(2-amino-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)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 615.73 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(2-amino-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)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 154955447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).