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

C29H33FN4O7S — CID 137409810

IUPAC1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-3-[(3R)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H]2CCNC2O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCC(O)CC1
InChIInChI=1S/C29H33FN4O7S/c1-15-23-27(37)34(20-9-10-31-25(20)36)29(38)33(28(23)42-24(15)26-32-11-12-40-26)14-22(41-18-6-4-17(35)5-7-18)19-13-16(30)3-8-21(19)39-2/h3,8,11-13,17-18,20,22,25,31,35-36H,4-7,9-10,14H2,1-2H3/t17?,18?,20-,22+,25?/m1/s1
InChIKeyKTNYVTHJETXMTB-ABEOSPLASA-N
MW600.67 g/mol
LogP3.25
Rot. Bonds8

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-3-[(3R)-2-hydroxypyrrolidin-3-yl]-5-methyl-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]-3-[(3R)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 137409810) has the molecular formula C29H33FN4O7S and a molecular weight of 600.67 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-3-[(3R)-2-hydroxypyrrolidin-3-yl]-5-methyl-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]-3-[(3R)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID137409810
Molecular FormulaC29H33FN4O7S
Molecular Weight600.67 g/mol
Exact Mass600.21
IUPAC Name1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-3-[(3R)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H]2CCNC2O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCC(O)CC1
InChIInChI=1S/C29H33FN4O7S/c1-15-23-27(37)34(20-9-10-31-25(20)36)29(38)33(28(23)42-24(15)26-32-11-12-40-26)14-22(41-18-6-4-17(35)5-7-18)19-13-16(30)3-8-21(19)39-2/h3,8,11-13,17-18,20,22,25,31,35-36H,4-7,9-10,14H2,1-2H3/t17?,18?,20-,22+,25?/m1/s1
InChIKeyKTNYVTHJETXMTB-ABEOSPLASA-N
XLogP3.25
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.67
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-3-[(3R)-2-hydroxypyrrolidin-3-yl]-5-methyl-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-(4-hydroxycyclohexyl)oxyethyl]-3-[(3R)-2-hydroxypyrrolidin-3-yl]-5-methyl-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]-3-[(3R)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 137409810) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-3-[(3R)-2-hydroxypyrrolidin-3-yl]-5-methyl-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]-3-[(3R)-2-hydroxypyrrolidin-3-yl]-5-methyl-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]-3-[(3R)-2-hydroxypyrrolidin-3-yl]-5-methyl-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]2CCNC2O)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]-3-[(3R)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is KTNYVTHJETXMTB-ABEOSPLASA-N. The full InChI is InChI=1S/C29H33FN4O7S/c1-15-23-27(37)34(20-9-10-31-25(20)36)29(38)33(28(23)42-24(15)26-32-11-12-40-26)14-22(41-18-6-4-17(35)5-7-18)19-13-16(30)3-8-21(19)39-2/h3,8,11-13,17-18,20,22,25,31,35-36H,4-7,9-10,14H2,1-2H3/t17?,18?,20-,22+,25?/m1/s1.
What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-3-[(3R)-2-hydroxypyrrolidin-3-yl]-5-methyl-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]-3-[(3R)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 600.67 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-3-[(3R)-2-hydroxypyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 137409810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).