2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide

C29H36FN5O6S — CID 129165163

IUPAC2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(F)cc1C(Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3cccn3)sc21)OCC(C)O
InChIInChI=1S/C29H36FN5O6S/c1-16(2)32-27(38)29(5,6)35-24(37)23-18(4)25(34-12-8-11-31-34)42-26(23)33(28(35)39)14-22(41-15-17(3)36)20-13-19(30)9-10-21(20)40-7/h8-13,16-17,22,36H,14-15H2,1-7H3,(H,32,38)
InChIKeyDJHDTJRHRYRHEV-UHFFFAOYSA-N
MW601.70 g/mol
LogP3.26
Rot. Bonds11

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

2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (PubChem CID 129165163) has the molecular formula C29H36FN5O6S and a molecular weight of 601.70 g/mol. Its IUPAC name is 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxypropoxy)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 Name2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
PubChem CID129165163
Molecular FormulaC29H36FN5O6S
Molecular Weight601.70 g/mol
Exact Mass601.24
IUPAC Name2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(F)cc1C(Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3cccn3)sc21)OCC(C)O
InChIInChI=1S/C29H36FN5O6S/c1-16(2)32-27(38)29(5,6)35-24(37)23-18(4)25(34-12-8-11-31-34)42-26(23)33(28(35)39)14-22(41-15-17(3)36)20-13-19(30)9-10-21(20)40-7/h8-13,16-17,22,36H,14-15H2,1-7H3,(H,32,38)
InChIKeyDJHDTJRHRYRHEV-UHFFFAOYSA-N
XLogP3.26
TPSA129.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.70
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide with MolForge

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Related Compounds

2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[(2S)-2-hydroxypropoxy]ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
CID 129165165
3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]-2-methylpropanoic acid
CID 129177244
2-[1-[2-(2-amino-2-methylpropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
CID 154955447
3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
CID 140790521
3-[1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-[2-methyl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-1-yl]ethoxy]propanoic acid
CID 139367787
2-[1-[2-(2-cyanoethoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide
CID 129165144
3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxy-2-methylpropoxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione;3-(2,5-dimethyl-3-oxohexan-2-yl)-1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxy-2-methylpropoxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-[(2S)-2-hydroxypropoxy]ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione;1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-6-pyrazol-1-ylthieno[2,3-d]pyrimidine-2,4-dione
CID 159024325
2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(3-methoxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide
CID 129165651
2-[1-[(2R)-2-(2-methoxyphenyl)-2-(2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 129231578
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
3-[(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[5-methyl-3-(2-methyl-3-oxohexan-2-yl)-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-1-yl]ethoxy]propanenitrile
CID 160864118
2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide
CID 129165164

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxypropoxy)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-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide (CID 129165163) is 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxypropoxy)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-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxypropoxy)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-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide is COc1ccc(F)cc1C(Cn1c(=O)n(C(C)(C)C(=O)NC(C)C)c(=O)c2c(C)c(-n3cccn3)sc21)OCC(C)O.
What is the InChIKey of 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxypropoxy)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 DJHDTJRHRYRHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O6S/c1-16(2)32-27(38)29(5,6)35-24(37)23-18(4)25(34-12-8-11-31-34)42-26(23)33(28(35)39)14-22(41-15-17(3)36)20-13-19(30)9-10-21(20)40-7/h8-13,16-17,22,36H,14-15H2,1-7H3,(H,32,38).
What are the key properties of 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxypropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methyl-N-propan-2-ylpropanamide?
2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxypropoxy)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 601.70 g/mol, XLogP of 3.26, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxypropoxy)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 129165163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).