N-ethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylpropanamide;oxan-4-ol

C33H44FN5O6S — CID 142401810

About N-ethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylpropanamide;oxan-4-ol

N-ethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylpropanamide;oxan-4-ol (PubChem CID 142401810) has the molecular formula C33H44FN5O6S and a molecular weight of 657.81 g/mol. Its IUPAC name is N-ethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylpropanamide;oxan-4-ol.

Molecular Properties

• Compound Name: N-ethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylpropanamide;oxan-4-ol
• PubChem CID: 142401810
• Molecular Formula: C33H44FN5O6S
• Molecular Weight: 657.81 g/mol
• Exact Mass: 657.30
• IUPAC Name: N-ethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylpropanamide;oxan-4-ol
• SMILES: CCCN(CC)C(=O)C(C)(C)n1c(=O)c2c(C)c(-n3cccn3)sc2n(CCc2cc(F)ccc2OC)c1=O.OC1CCOCC1
• InChI: InChI=1S/C28H34FN5O4S.C5H10O2/c1-7-14-31(8-2)26(36)28(4,5)34-23(35)22-18(3)24(33-15-9-13-30-33)39-25(22)32(27(34)37)16-12-19-17-20(29)10-11-21(19)38-6;6-5-1-3-7-4-2-5/h9-11,13,15,17H,7-8,12,14,16H2,1-6H3;5-6H,1-4H2
• InChIKey: ZTRKDLKLHPMAEP-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 120.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.81
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylpropanamide;oxan-4-ol?

The IUPAC name of N-ethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylpropanamide;oxan-4-ol (CID 142401810) is N-ethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylpropanamide;oxan-4-ol.

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

The canonical SMILES for N-ethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylpropanamide;oxan-4-ol is CCCN(CC)C(=O)C(C)(C)n1c(=O)c2c(C)c(-n3cccn3)sc2n(CCc2cc(F)ccc2OC)c1=O.OC1CCOCC1.

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

The InChIKey is ZTRKDLKLHPMAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O4S.C5H10O2/c1-7-14-31(8-2)26(36)28(4,5)34-23(35)22-18(3)24(33-15-9-13-30-33)39-25(22)32(27(34)37)16-12-19-17-20(29)10-11-21(19)38-6;6-5-1-3-7-4-2-5/h9-11,13,15,17H,7-8,12,14,16H2,1-6H3;5-6H,1-4H2.

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

N-ethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylpropanamide;oxan-4-ol has a molecular weight of 657.81 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propylpropanamide;oxan-4-ol is sourced from PubChem (CID 142401810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).