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

C30H35FN4O7S — CID 137409821

IUPAC1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-3-[(3S)-2-hydroxy-1-methylpyrrolidin-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]2CCN(C)C2O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCC(O)CC1
InChIInChI=1S/C30H35FN4O7S/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/h4,9,11,13-14,18-19,21,23,27,36-37H,5-8,10,12,15H2,1-3H3/t18?,19?,21-,23-,27?/m0/s1
InChIKeyPZIOTONBIOSDQC-SKENMSSNSA-N
MW614.70 g/mol
LogP3.59
Rot. Bonds8

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-3-[(3S)-2-hydroxy-1-methylpyrrolidin-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-[(3S)-2-hydroxy-1-methylpyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 137409821) has the molecular formula C30H35FN4O7S and a molecular weight of 614.70 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-3-[(3S)-2-hydroxy-1-methylpyrrolidin-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-[(3S)-2-hydroxy-1-methylpyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID137409821
Molecular FormulaC30H35FN4O7S
Molecular Weight614.70 g/mol
Exact Mass614.22
IUPAC Name1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-3-[(3S)-2-hydroxy-1-methylpyrrolidin-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]2CCN(C)C2O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCC(O)CC1
InChIInChI=1S/C30H35FN4O7S/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/h4,9,11,13-14,18-19,21,23,27,36-37H,5-8,10,12,15H2,1-3H3/t18?,19?,21-,23-,27?/m0/s1
InChIKeyPZIOTONBIOSDQC-SKENMSSNSA-N
XLogP3.59
TPSA132.19 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-3-[(3S)-2-hydroxy-1-methylpyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-3-[(3S)-2-hydroxy-1-methylpyrrolidin-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-[(3S)-2-hydroxy-1-methylpyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 137409821) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-3-[(3S)-2-hydroxy-1-methylpyrrolidin-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-[(3S)-2-hydroxy-1-methylpyrrolidin-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-[(3S)-2-hydroxy-1-methylpyrrolidin-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]2CCN(C)C2O)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-[(3S)-2-hydroxy-1-methylpyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is PZIOTONBIOSDQC-SKENMSSNSA-N. The full InChI is InChI=1S/C30H35FN4O7S/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/h4,9,11,13-14,18-19,21,23,27,36-37H,5-8,10,12,15H2,1-3H3/t18?,19?,21-,23-,27?/m0/s1.
What are the key properties of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(4-hydroxycyclohexyl)oxyethyl]-3-[(3S)-2-hydroxy-1-methylpyrrolidin-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-[(3S)-2-hydroxy-1-methylpyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 614.70 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 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-[(3S)-2-hydroxy-1-methylpyrrolidin-3-yl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 137409821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).