2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-oxocyclohexyl)oxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide

C29H32FN5O6S — CID 129165166

About 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-oxocyclohexyl)oxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide

2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-oxocyclohexyl)oxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide (PubChem CID 129165166) has the molecular formula C29H32FN5O6S and a molecular weight of 597.67 g/mol. Its IUPAC name is 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-oxocyclohexyl)oxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-oxocyclohexyl)oxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide
• PubChem CID: 129165166
• Molecular Formula: C29H32FN5O6S
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.21
• IUPAC Name: 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-oxocyclohexyl)oxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(N)=O)c(=O)c2c(C)c(-n3cccn3)sc21)OC1CCC(=O)CC1
• InChI: InChI=1S/C29H32FN5O6S/c1-16-23-24(37)35(29(2,3)27(31)38)28(39)33(26(23)42-25(16)34-13-5-12-32-34)15-22(41-19-9-7-18(36)8-10-19)20-14-17(30)6-11-21(20)40-4/h5-6,11-14,19,22H,7-10,15H2,1-4H3,(H2,31,38)/t22-/m0/s1
• InChIKey: AVTSFOLQOFZSPI-QFIPXVFZSA-N
• XLogP: 3.36
• TPSA: 140.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-oxocyclohexyl)oxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?

The IUPAC name of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-oxocyclohexyl)oxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide (CID 129165166) is 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-oxocyclohexyl)oxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide.

What is the SMILES notation for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-oxocyclohexyl)oxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?

The canonical SMILES for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-oxocyclohexyl)oxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide is COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(N)=O)c(=O)c2c(C)c(-n3cccn3)sc21)OC1CCC(=O)CC1.

What is the InChIKey of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-oxocyclohexyl)oxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?

The InChIKey is AVTSFOLQOFZSPI-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H32FN5O6S/c1-16-23-24(37)35(29(2,3)27(31)38)28(39)33(26(23)42-25(16)34-13-5-12-32-34)15-22(41-19-9-7-18(36)8-10-19)20-14-17(30)6-11-21(20)40-4/h5-6,11-14,19,22H,7-10,15H2,1-4H3,(H2,31,38)/t22-/m0/s1.

What are the key properties of 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-oxocyclohexyl)oxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide?

2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-oxocyclohexyl)oxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide has a molecular weight of 597.67 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-oxocyclohexyl)oxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide is sourced from PubChem (CID 129165166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).