2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

C33H42FN5O7S — CID 129182558

About 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (PubChem CID 129182558) has the molecular formula C33H42FN5O7S and a molecular weight of 671.79 g/mol. Its IUPAC name is 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
• PubChem CID: 129182558
• Molecular Formula: C33H42FN5O7S
• Molecular Weight: 671.79 g/mol
• Exact Mass: 671.28
• IUPAC Name: 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
• SMILES: COCCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3cccn3)sc21)OC1CCOCC1
• InChI: InChI=1S/C33H42FN5O7S/c1-20(2)36-31(41)33(4,5)39-28(40)27-21(3)29(38-13-7-12-35-38)47-30(27)37(32(39)42)19-26(46-23-10-14-44-15-11-23)24-18-22(34)8-9-25(24)45-17-16-43-6/h7-9,12-13,18,20,23,26H,10-11,14-17,19H2,1-6H3,(H,36,41)/t26-/m0/s1
• InChIKey: HXVLPRJCZBUXKE-SANMLTNESA-N
• XLogP: 4.08
• TPSA: 127.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.79
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (CID 129182558) is 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is COCCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3cccn3)sc21)OC1CCOCC1.

What is the InChIKey of 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

The InChIKey is HXVLPRJCZBUXKE-SANMLTNESA-N. The full InChI is InChI=1S/C33H42FN5O7S/c1-20(2)36-31(41)33(4,5)39-28(40)27-21(3)29(38-13-7-12-35-38)47-30(27)37(32(39)42)19-26(46-23-10-14-44-15-11-23)24-18-22(34)8-9-25(24)45-17-16-43-6/h7-9,12-13,18,20,23,26H,10-11,14-17,19H2,1-6H3,(H,36,41)/t26-/m0/s1.

What are the key properties of 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?

2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide has a molecular weight of 671.79 g/mol, XLogP of 4.08, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 129182558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).