5-(1,1-difluoro-2-methoxyethyl)-6-[(2,4-dimethoxyphenyl)methyl]-2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one

C31H34F2N4O5S — CID 158976859

IUPAC5-(1,1-difluoro-2-methoxyethyl)-6-[(2,4-dimethoxyphenyl)methyl]-2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one
SMILESCOCC(F)(F)c1nc2sc(N3CCC[C@@H]3C(=O)C[C@H](C)c3ccccc3)nc2c(=O)n1Cc1ccc(OC)cc1OC
InChIInChI=1S/C31H34F2N4O5S/c1-19(20-9-6-5-7-10-20)15-24(38)23-11-8-14-36(23)30-34-26-27(43-30)35-29(31(32,33)18-40-2)37(28(26)39)17-21-12-13-22(41-3)16-25(21)42-4/h5-7,9-10,12-13,16,19,23H,8,11,14-15,17-18H2,1-4H3/t19-,23+/m0/s1
InChIKeyJOMQPLAEBRYKCM-WMZHIEFXSA-N
MW612.70 g/mol
LogP5.39
Rot. Bonds12

About 5-(1,1-difluoro-2-methoxyethyl)-6-[(2,4-dimethoxyphenyl)methyl]-2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one

5-(1,1-difluoro-2-methoxyethyl)-6-[(2,4-dimethoxyphenyl)methyl]-2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one (PubChem CID 158976859) has the molecular formula C31H34F2N4O5S and a molecular weight of 612.70 g/mol. Its IUPAC name is 5-(1,1-difluoro-2-methoxyethyl)-6-[(2,4-dimethoxyphenyl)methyl]-2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(1,1-difluoro-2-methoxyethyl)-6-[(2,4-dimethoxyphenyl)methyl]-2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one
PubChem CID158976859
Molecular FormulaC31H34F2N4O5S
Molecular Weight612.70 g/mol
Exact Mass612.22
IUPAC Name5-(1,1-difluoro-2-methoxyethyl)-6-[(2,4-dimethoxyphenyl)methyl]-2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one
SMILESCOCC(F)(F)c1nc2sc(N3CCC[C@@H]3C(=O)C[C@H](C)c3ccccc3)nc2c(=O)n1Cc1ccc(OC)cc1OC
InChIInChI=1S/C31H34F2N4O5S/c1-19(20-9-6-5-7-10-20)15-24(38)23-11-8-14-36(23)30-34-26-27(43-30)35-29(31(32,33)18-40-2)37(28(26)39)17-21-12-13-22(41-3)16-25(21)42-4/h5-7,9-10,12-13,16,19,23H,8,11,14-15,17-18H2,1-4H3/t19-,23+/m0/s1
InChIKeyJOMQPLAEBRYKCM-WMZHIEFXSA-N
XLogP5.39
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoro-2-methoxyethyl)-6-[(2,4-dimethoxyphenyl)methyl]-2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The IUPAC name of 5-(1,1-difluoro-2-methoxyethyl)-6-[(2,4-dimethoxyphenyl)methyl]-2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one (CID 158976859) is 5-(1,1-difluoro-2-methoxyethyl)-6-[(2,4-dimethoxyphenyl)methyl]-2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one.
What is the SMILES notation for 5-(1,1-difluoro-2-methoxyethyl)-6-[(2,4-dimethoxyphenyl)methyl]-2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The canonical SMILES for 5-(1,1-difluoro-2-methoxyethyl)-6-[(2,4-dimethoxyphenyl)methyl]-2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one is COCC(F)(F)c1nc2sc(N3CCC[C@@H]3C(=O)C[C@H](C)c3ccccc3)nc2c(=O)n1Cc1ccc(OC)cc1OC.
What is the InChIKey of 5-(1,1-difluoro-2-methoxyethyl)-6-[(2,4-dimethoxyphenyl)methyl]-2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
The InChIKey is JOMQPLAEBRYKCM-WMZHIEFXSA-N. The full InChI is InChI=1S/C31H34F2N4O5S/c1-19(20-9-6-5-7-10-20)15-24(38)23-11-8-14-36(23)30-34-26-27(43-30)35-29(31(32,33)18-40-2)37(28(26)39)17-21-12-13-22(41-3)16-25(21)42-4/h5-7,9-10,12-13,16,19,23H,8,11,14-15,17-18H2,1-4H3/t19-,23+/m0/s1.
What are the key properties of 5-(1,1-difluoro-2-methoxyethyl)-6-[(2,4-dimethoxyphenyl)methyl]-2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one?
5-(1,1-difluoro-2-methoxyethyl)-6-[(2,4-dimethoxyphenyl)methyl]-2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one has a molecular weight of 612.70 g/mol, XLogP of 5.39, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoro-2-methoxyethyl)-6-[(2,4-dimethoxyphenyl)methyl]-2-[(2R)-2-[(3S)-3-phenylbutanoyl]pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-one is sourced from PubChem (CID 158976859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).