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

C29H31FN4O7S — CID 129140283

IUPAC1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1C(Cn1c(=O)n(C2CCCNC2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C29H31FN4O7S/c1-16-23-27(36)34(20-4-3-9-31-25(20)35)29(37)33(28(23)42-24(16)26-32-10-13-40-26)15-22(41-18-7-11-39-12-8-18)19-14-17(30)5-6-21(19)38-2/h5-6,10,13-14,18,20,22H,3-4,7-9,11-12,15H2,1-2H3,(H,31,35)
InChIKeyOMPXKIUXVCAIFG-UHFFFAOYSA-N
MW598.65 g/mol
LogP3.72
Rot. Bonds8

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

1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129140283) has the molecular formula C29H31FN4O7S and a molecular weight of 598.65 g/mol. Its IUPAC name is 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129140283
Molecular FormulaC29H31FN4O7S
Molecular Weight598.65 g/mol
Exact Mass598.19
IUPAC Name1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1C(Cn1c(=O)n(C2CCCNC2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIInChI=1S/C29H31FN4O7S/c1-16-23-27(36)34(20-4-3-9-31-25(20)35)29(37)33(28(23)42-24(16)26-32-10-13-40-26)15-22(41-18-7-11-39-12-8-18)19-14-17(30)5-6-21(19)38-2/h5-6,10,13-14,18,20,22H,3-4,7-9,11-12,15H2,1-2H3,(H,31,35)
InChIKeyOMPXKIUXVCAIFG-UHFFFAOYSA-N
XLogP3.72
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-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-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129140283) is 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1C(Cn1c(=O)n(C2CCCNC2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1.
What is the InChIKey of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is OMPXKIUXVCAIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O7S/c1-16-23-27(36)34(20-4-3-9-31-25(20)35)29(37)33(28(23)42-24(16)26-32-10-13-40-26)15-22(41-18-7-11-39-12-8-18)19-14-17(30)5-6-21(19)38-2/h5-6,10,13-14,18,20,22H,3-4,7-9,11-12,15H2,1-2H3,(H,31,35).
What are the key properties of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 598.65 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopiperidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129140283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).