1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C30H33FN4O7S — CID 129080277

IUPAC1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C2CCCN(C)C2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C30H33FN4O7S/c1-17-24-28(37)35(21-5-4-11-33(2)27(21)36)30(38)34(29(24)43-25(17)26-32-10-14-41-26)16-23(42-19-8-12-40-13-9-19)20-15-18(31)6-7-22(20)39-3/h6-7,10,14-15,19,21,23H,4-5,8-9,11-13,16H2,1-3H3/t21?,23-/m0/s1
InChIKeySRKISBRZDGJRDU-YANBTOMASA-N
MW612.68 g/mol
LogP4.07
Rot. Bonds8

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129080277) 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-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-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-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129080277
Molecular FormulaC30H33FN4O7S
Molecular Weight612.68 g/mol
Exact Mass612.21
IUPAC Name1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n(C2CCCN(C)C2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C30H33FN4O7S/c1-17-24-28(37)35(21-5-4-11-33(2)27(21)36)30(38)34(29(24)43-25(17)26-32-10-14-41-26)16-23(42-19-8-12-40-13-9-19)20-15-18(31)6-7-22(20)39-3/h6-7,10,14-15,19,21,23H,4-5,8-9,11-13,16H2,1-3H3/t21?,23-/m0/s1
InChIKeySRKISBRZDGJRDU-YANBTOMASA-N
XLogP4.07
TPSA118.03 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.68
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-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-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129080277) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-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-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-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-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-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(C2CCCN(C)C2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.
What is the InChIKey of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is SRKISBRZDGJRDU-YANBTOMASA-N. The full InChI is InChI=1S/C30H33FN4O7S/c1-17-24-28(37)35(21-5-4-11-33(2)27(21)36)30(38)34(29(24)43-25(17)26-32-10-14-41-26)16-23(42-19-8-12-40-13-9-19)20-15-18(31)6-7-22(20)39-3/h6-7,10,14-15,19,21,23H,4-5,8-9,11-13,16H2,1-3H3/t21?,23-/m0/s1.
What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-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 4.07, 8 rotatable bonds, 0 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-(oxan-4-yloxy)ethyl]-5-methyl-3-(1-methyl-2-oxopiperidin-3-yl)-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129080277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).