2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxy-2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid

C130H147F5N22O33S5 — CID 161424170

IUPAC2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxy-2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCOCCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3cccn3)sc21)OC(C)C.COCCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(N)=O)c(=O)c2c(C)c(-n3cccn3)sc21)OC(C)C.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)C(=O)O)c(=O)c2c(C)c(-n3cccn3)sc21)OCC(C)(C)O.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)C(=O)O)c(=O)c2c(C)c(-n3cccn3)sc21)OCCO.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)C(N)=O)c(=O)c2c(C)c(-n3cccn3)sc21)OCCO
InChIInChI=1S/C28H34FN5O6S.C28H33FN4O7S.C26H29FN4O7S.C24H26FN5O6S.C24H25FN4O7S/c1-16(2)40-21(19-14-18(29)8-9-20(19)39-13-12-38-6)15-32-25-22(17(3)24(41-25)33-11-7-10-31-33)23(35)34(27(32)37)28(4,5)26(30)36;1-16(2)40-21(19-14-18(29)8-9-20(19)39-13-12-38-6)15-31-25-22(17(3)24(41-25)32-11-7-10-30-32)23(34)33(27(31)37)28(4,5)26(35)36;1-14-20-21(32)31(15(2)24(33)34)25(35)29(23(20)39-22(14)30-10-6-9-28-30)12-19(38-13-26(3,4)36)17-11-16(27)7-8-18(17)37-5;1-13-19-21(33)30(14(2)20(26)32)24(34)28(23(19)37-22(13)29-8-4-7-27-29)12-18(36-10-9-31)16-11-15(25)5-6-17(16)35-3;1-13-19-20(31)29(14(2)23(32)33)24(34)27(22(19)37-21(13)28-8-4-7-26-28)12-18(36-10-9-30)16-11-15(25)5-6-17(16)35-3/h7-11,14,16,21H,12-13,15H2,1-6H3,(H2,30,36);7-11,14,16,21H,12-13,15H2,1-6H3,(H,35,36);6-11,15,19,36H,12-13H2,1-5H3,(H,33,34);4-8,11,14,18,31H,9-10,12H2,1-3H3,(H2,26,32);4-8,11,14,18,30H,9-10,12H2,1-3H3,(H,32,33)/t2*21-;15?,19-;2*14?,18-/m00000/s1
InChIKeyVXDDSLDZTCQHBY-XXLCTXSVSA-N
MW2801.05 g/mol
LogP14.11
Rot. Bonds54

About 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxy-2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid

2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxy-2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 161424170) has the molecular formula C130H147F5N22O33S5 and a molecular weight of 2801.05 g/mol. Its IUPAC name is 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxy-2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxy-2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
PubChem CID161424170
Molecular FormulaC130H147F5N22O33S5
Molecular Weight2801.05 g/mol
Exact Mass2798.90
IUPAC Name2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxy-2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCOCCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3cccn3)sc21)OC(C)C.COCCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(N)=O)c(=O)c2c(C)c(-n3cccn3)sc21)OC(C)C.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)C(=O)O)c(=O)c2c(C)c(-n3cccn3)sc21)OCC(C)(C)O.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)C(=O)O)c(=O)c2c(C)c(-n3cccn3)sc21)OCCO.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)C(N)=O)c(=O)c2c(C)c(-n3cccn3)sc21)OCCO
InChIInChI=1S/C28H34FN5O6S.C28H33FN4O7S.C26H29FN4O7S.C24H26FN5O6S.C24H25FN4O7S/c1-16(2)40-21(19-14-18(29)8-9-20(19)39-13-12-38-6)15-32-25-22(17(3)24(41-25)33-11-7-10-31-33)23(35)34(27(32)37)28(4,5)26(30)36;1-16(2)40-21(19-14-18(29)8-9-20(19)39-13-12-38-6)15-31-25-22(17(3)24(41-25)32-11-7-10-30-32)23(34)33(27(31)37)28(4,5)26(35)36;1-14-20-21(32)31(15(2)24(33)34)25(35)29(23(20)39-22(14)30-10-6-9-28-30)12-19(38-13-26(3,4)36)17-11-16(27)7-8-18(17)37-5;1-13-19-21(33)30(14(2)20(26)32)24(34)28(23(19)37-22(13)29-8-4-7-27-29)12-18(36-10-9-31)16-11-15(25)5-6-17(16)35-3;1-13-19-20(31)29(14(2)23(32)33)24(34)27(22(19)37-21(13)28-8-4-7-26-28)12-18(36-10-9-30)16-11-15(25)5-6-17(16)35-3/h7-11,14,16,21H,12-13,15H2,1-6H3,(H2,30,36);7-11,14,16,21H,12-13,15H2,1-6H3,(H,35,36);6-11,15,19,36H,12-13H2,1-5H3,(H,33,34);4-8,11,14,18,31H,9-10,12H2,1-3H3,(H2,26,32);4-8,11,14,18,30H,9-10,12H2,1-3H3,(H,32,33)/t2*21-;15?,19-;2*14?,18-/m00000/s1
InChIKeyVXDDSLDZTCQHBY-XXLCTXSVSA-N
XLogP14.11
TPSA678.63 Ų
H-Bond Donors8
H-Bond Acceptors55
Rotatable Bonds54
Heavy Atoms195
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002801.05
LogP ≤ 514.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

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

Analyze 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxy-2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxy-2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxy-2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 161424170) is 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxy-2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxy-2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxy-2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid is COCCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3cccn3)sc21)OC(C)C.COCCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(N)=O)c(=O)c2c(C)c(-n3cccn3)sc21)OC(C)C.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)C(=O)O)c(=O)c2c(C)c(-n3cccn3)sc21)OCC(C)(C)O.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)C(=O)O)c(=O)c2c(C)c(-n3cccn3)sc21)OCCO.COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)C(N)=O)c(=O)c2c(C)c(-n3cccn3)sc21)OCCO.
What is the InChIKey of 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxy-2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The InChIKey is VXDDSLDZTCQHBY-XXLCTXSVSA-N. The full InChI is InChI=1S/C28H34FN5O6S.C28H33FN4O7S.C26H29FN4O7S.C24H26FN5O6S.C24H25FN4O7S/c1-16(2)40-21(19-14-18(29)8-9-20(19)39-13-12-38-6)15-32-25-22(17(3)24(41-25)33-11-7-10-31-33)23(35)34(27(32)37)28(4,5)26(30)36;1-16(2)40-21(19-14-18(29)8-9-20(19)39-13-12-38-6)15-31-25-22(17(3)24(41-25)32-11-7-10-30-32)23(34)33(27(31)37)28(4,5)26(35)36;1-14-20-21(32)31(15(2)24(33)34)25(35)29(23(20)39-22(14)30-10-6-9-28-30)12-19(38-13-26(3,4)36)17-11-16(27)7-8-18(17)37-5;1-13-19-21(33)30(14(2)20(26)32)24(34)28(23(19)37-22(13)29-8-4-7-27-29)12-18(36-10-9-31)16-11-15(25)5-6-17(16)35-3;1-13-19-20(31)29(14(2)23(32)33)24(34)27(22(19)37-21(13)28-8-4-7-26-28)12-18(36-10-9-30)16-11-15(25)5-6-17(16)35-3/h7-11,14,16,21H,12-13,15H2,1-6H3,(H2,30,36);7-11,14,16,21H,12-13,15H2,1-6H3,(H,35,36);6-11,15,19,36H,12-13H2,1-5H3,(H,33,34);4-8,11,14,18,31H,9-10,12H2,1-3H3,(H2,26,32);4-8,11,14,18,30H,9-10,12H2,1-3H3,(H,32,33)/t2*21-;15?,19-;2*14?,18-/m00000/s1.
What are the key properties of 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxy-2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid?
2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxy-2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 2801.05 g/mol, XLogP of 14.11, 54 rotatable bonds, 8 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[(2R)-2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-propan-2-yloxyethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanamide;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid;2-[1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxy-2-methylpropoxy)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 161424170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).