3-[[1-[4,4-difluoro-2-(1,3-oxazol-4-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]thieno[3,4-d]pyrimidin-4-one

C29H30F2N4O5S — CID 155433974

IUPAC3-[[1-[4,4-difluoro-2-(1,3-oxazol-4-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]thieno[3,4-d]pyrimidin-4-one
SMILESO=C(C1CCC(F)(F)CC1c1cocn1)N1CCC(O)(Cn2cnc3c(-c4ccc(CO)cc4)scc3c2=O)CC1
InChIInChI=1S/C29H30F2N4O5S/c30-29(31)6-5-20(21(11-29)23-13-40-17-33-23)26(37)34-9-7-28(39,8-10-34)15-35-16-32-24-22(27(35)38)14-41-25(24)19-3-1-18(12-36)2-4-19/h1-4,13-14,16-17,20-21,36,39H,5-12,15H2
InChIKeyJYIYDBKGNBGGRQ-UHFFFAOYSA-N
MW584.65 g/mol
LogP4.18
Rot. Bonds6

About 3-[[1-[4,4-difluoro-2-(1,3-oxazol-4-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]thieno[3,4-d]pyrimidin-4-one

3-[[1-[4,4-difluoro-2-(1,3-oxazol-4-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]thieno[3,4-d]pyrimidin-4-one (PubChem CID 155433974) has the molecular formula C29H30F2N4O5S and a molecular weight of 584.65 g/mol. Its IUPAC name is 3-[[1-[4,4-difluoro-2-(1,3-oxazol-4-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]thieno[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[4,4-difluoro-2-(1,3-oxazol-4-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]thieno[3,4-d]pyrimidin-4-one
PubChem CID155433974
Molecular FormulaC29H30F2N4O5S
Molecular Weight584.65 g/mol
Exact Mass584.19
IUPAC Name3-[[1-[4,4-difluoro-2-(1,3-oxazol-4-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]thieno[3,4-d]pyrimidin-4-one
SMILESO=C(C1CCC(F)(F)CC1c1cocn1)N1CCC(O)(Cn2cnc3c(-c4ccc(CO)cc4)scc3c2=O)CC1
InChIInChI=1S/C29H30F2N4O5S/c30-29(31)6-5-20(21(11-29)23-13-40-17-33-23)26(37)34-9-7-28(39,8-10-34)15-35-16-32-24-22(27(35)38)14-41-25(24)19-3-1-18(12-36)2-4-19/h1-4,13-14,16-17,20-21,36,39H,5-12,15H2
InChIKeyJYIYDBKGNBGGRQ-UHFFFAOYSA-N
XLogP4.18
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.65
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[1-[4,4-difluoro-2-(1,3-oxazol-4-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]thieno[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

tert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate
CID 175357743
3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 155434014
3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrazin-2-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one
CID 138608177
3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrimidin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one
CID 138608318
3-[[4-hydroxy-1-[(3R,4R)-1-[(2-methylpyrimidin-4-yl)methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]-7-phenylthieno[3,4-d]pyrimidin-4-one
CID 138608139
3-[[1-(4,4-difluoro-2-thiophen-2-ylcyclohexanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 155434131
3-[[1-[(1S,2S)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 155163152
5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-(2,2,2-trifluoroethyl)phenoxy]pyrimidin-4-one
CID 156634006
3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-7-(1-oxo-2,3-dihydroinden-5-yl)thieno[3,4-d]pyrimidin-4-one
CID 175976187
7-chloro-3-[[4-hydroxy-1-[(3R,4R)-3-phenyl-1-(pyrazin-2-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one
CID 138608269
7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(3R,4R)-1-[[2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]methyl]-3-phenylpiperidine-4-carbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 138539862
5-amino-3-[[1-[(1R,2R)-4,4-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-6-[4-[(2,2,2-trifluoroethylamino)methyl]phenoxy]pyrimidin-4-one
CID 156633959

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4,4-difluoro-2-(1,3-oxazol-4-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]thieno[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[[1-[4,4-difluoro-2-(1,3-oxazol-4-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]thieno[3,4-d]pyrimidin-4-one (CID 155433974) is 3-[[1-[4,4-difluoro-2-(1,3-oxazol-4-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]thieno[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[4,4-difluoro-2-(1,3-oxazol-4-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]thieno[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[[1-[4,4-difluoro-2-(1,3-oxazol-4-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]thieno[3,4-d]pyrimidin-4-one is O=C(C1CCC(F)(F)CC1c1cocn1)N1CCC(O)(Cn2cnc3c(-c4ccc(CO)cc4)scc3c2=O)CC1.
What is the InChIKey of 3-[[1-[4,4-difluoro-2-(1,3-oxazol-4-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]thieno[3,4-d]pyrimidin-4-one?
The InChIKey is JYIYDBKGNBGGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O5S/c30-29(31)6-5-20(21(11-29)23-13-40-17-33-23)26(37)34-9-7-28(39,8-10-34)15-35-16-32-24-22(27(35)38)14-41-25(24)19-3-1-18(12-36)2-4-19/h1-4,13-14,16-17,20-21,36,39H,5-12,15H2.
What are the key properties of 3-[[1-[4,4-difluoro-2-(1,3-oxazol-4-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]thieno[3,4-d]pyrimidin-4-one?
3-[[1-[4,4-difluoro-2-(1,3-oxazol-4-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]thieno[3,4-d]pyrimidin-4-one has a molecular weight of 584.65 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4,4-difluoro-2-(1,3-oxazol-4-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]thieno[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155433974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).