(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-methyl-N-propan-2-ylpropanamide

C29H33FN6O5S — CID 129179364

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-methyl-N-propan-2-ylpropanamide

(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-methyl-N-propan-2-ylpropanamide (PubChem CID 129179364) has the molecular formula C29H33FN6O5S and a molecular weight of 596.69 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-methyl-N-propan-2-ylpropanamide.

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-methyl-N-propan-2-ylpropanamide
• PubChem CID: 129179364
• Molecular Formula: C29H33FN6O5S
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.22
• 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-methyl-N-propan-2-ylpropanamide
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H](C)C(=O)N(C)C(C)C)c(=O)c2c(C)c(-n3cccn3)sc21)OCCC#N
• InChI: InChI=1S/C29H33FN6O5S/c1-17(2)33(5)25(37)19(4)36-26(38)24-18(3)27(35-13-8-12-32-35)42-28(24)34(29(36)39)16-23(41-14-7-11-31)21-15-20(30)9-10-22(21)40-6/h8-10,12-13,15,17,19,23H,7,14,16H2,1-6H3/t19-,23+/m1/s1
• InChIKey: IZVQCBGUAMQWDH-XXBNENTESA-N
• XLogP: 3.97
• TPSA: 124.38 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
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-methyl-N-propan-2-ylpropanamide?

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-methyl-N-propan-2-ylpropanamide (CID 129179364) 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-methyl-N-propan-2-ylpropanamide.

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-methyl-N-propan-2-ylpropanamide?

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-methyl-N-propan-2-ylpropanamide is COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@H](C)C(=O)N(C)C(C)C)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-methyl-N-propan-2-ylpropanamide?

The InChIKey is IZVQCBGUAMQWDH-XXBNENTESA-N. The full InChI is InChI=1S/C29H33FN6O5S/c1-17(2)33(5)25(37)19(4)36-26(38)24-18(3)27(35-13-8-12-32-35)42-28(24)34(29(36)39)16-23(41-14-7-11-31)21-15-20(30)9-10-22(21)40-6/h8-10,12-13,15,17,19,23H,7,14,16H2,1-6H3/t19-,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-methyl-N-propan-2-ylpropanamide?

(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-methyl-N-propan-2-ylpropanamide has a molecular weight of 596.69 g/mol, XLogP of 3.97, 11 rotatable bonds, 0 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-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 129179364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).