1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C30H33FN4O7S — CID 129101265

IUPAC1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H]2CCN(C)C2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCC(O)CC1
InChIInChI=1S/C30H33FN4O7S/c1-16-24-28(38)35(21-10-12-33(2)27(21)37)30(39)34(29(24)43-25(16)26-32-11-13-41-26)15-23(42-19-7-5-18(36)6-8-19)20-14-17(31)4-9-22(20)40-3/h4,9,11,13-14,18-19,21,23,36H,5-8,10,12,15H2,1-3H3/t18?,19?,21-,23+/m1/s1
InChIKeyGAFFLAFECOEHLT-UVSGPOQTSA-N
MW612.68 g/mol
LogP3.80
Rot. Bonds8

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129101265) has the molecular formula C30H33FN4O7S and a molecular weight of 612.68 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129101265
Molecular FormulaC30H33FN4O7S
Molecular Weight612.68 g/mol
Exact Mass612.21
IUPAC Name1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H]2CCN(C)C2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCC(O)CC1
InChIInChI=1S/C30H33FN4O7S/c1-16-24-28(38)35(21-10-12-33(2)27(21)37)30(39)34(29(24)43-25(16)26-32-11-13-41-26)15-23(42-19-7-5-18(36)6-8-19)20-14-17(31)4-9-22(20)40-3/h4,9,11,13-14,18-19,21,23,36H,5-8,10,12,15H2,1-3H3/t18?,19?,21-,23+/m1/s1
InChIKeyGAFFLAFECOEHLT-UVSGPOQTSA-N
XLogP3.80
TPSA129.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.68
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129101265) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H]2CCN(C)C2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCC(O)CC1.
What is the InChIKey of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is GAFFLAFECOEHLT-UVSGPOQTSA-N. The full InChI is InChI=1S/C30H33FN4O7S/c1-16-24-28(38)35(21-10-12-33(2)27(21)37)30(39)34(29(24)43-25(16)26-32-11-13-41-26)15-23(42-19-7-5-18(36)6-8-19)20-14-17(31)4-9-22(20)40-3/h4,9,11,13-14,18-19,21,23,36H,5-8,10,12,15H2,1-3H3/t18?,19?,21-,23+/m1/s1.
What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 612.68 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129101265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).