(2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-cyclobutylpropanamide

C29H31FN6O5S — CID 129179315

About (2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-cyclobutylpropanamide

(2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-cyclobutylpropanamide (PubChem CID 129179315) has the molecular formula C29H31FN6O5S and a molecular weight of 594.67 g/mol. Its IUPAC name is (2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-cyclobutylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-cyclobutylpropanamide
• PubChem CID: 129179315
• Molecular Formula: C29H31FN6O5S
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.21
• IUPAC Name: (2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-cyclobutylpropanamide
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H](C)C(=O)NC2CCC2)c(=O)c2c(C)c(-n3cccn3)sc21)OCCC#N
• InChI: InChI=1S/C29H31FN6O5S/c1-17-24-26(38)36(18(2)25(37)33-20-7-4-8-20)29(39)34(28(24)42-27(17)35-13-6-12-32-35)16-23(41-14-5-11-31)21-15-19(30)9-10-22(21)40-3/h6,9-10,12-13,15,18,20,23H,4-5,7-8,14,16H2,1-3H3,(H,33,37)/t18-,23+/m1/s1
• InChIKey: KQKYIWAEDBJBLA-JPYJTQIMSA-N
• XLogP: 3.77
• TPSA: 133.17 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	594.67
LogP ≤ 5	3.77
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 (2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-cyclobutylpropanamide?

The IUPAC name of (2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-cyclobutylpropanamide (CID 129179315) is (2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-cyclobutylpropanamide.

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

The canonical SMILES for (2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-cyclobutylpropanamide is COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H](C)C(=O)NC2CCC2)c(=O)c2c(C)c(-n3cccn3)sc21)OCCC#N.

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

The InChIKey is KQKYIWAEDBJBLA-JPYJTQIMSA-N. The full InChI is InChI=1S/C29H31FN6O5S/c1-17-24-26(38)36(18(2)25(37)33-20-7-4-8-20)29(39)34(28(24)42-27(17)35-13-6-12-32-35)16-23(41-14-5-11-31)21-15-19(30)9-10-22(21)40-3/h6,9-10,12-13,15,18,20,23H,4-5,7-8,14,16H2,1-3H3,(H,33,37)/t18-,23+/m1/s1.

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

(2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-cyclobutylpropanamide has a molecular weight of 594.67 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1-[(2R)-2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-cyclobutylpropanamide is sourced from PubChem (CID 129179315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).