tert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate

C23H26FN3O4S — CID 175357743

IUPACtert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(F)cc4)scc3c2=O)CC1
InChIInChI=1S/C23H26FN3O4S/c1-22(2,3)31-21(29)26-10-8-23(30,9-11-26)13-27-14-25-18-17(20(27)28)12-32-19(18)15-4-6-16(24)7-5-15/h4-7,12,14,30H,8-11,13H2,1-3H3
InChIKeyHGDXZBGVUYEGJZ-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.03
Rot. Bonds3

About tert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 175357743) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is tert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID175357743
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Nametert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(F)cc4)scc3c2=O)CC1
InChIInChI=1S/C23H26FN3O4S/c1-22(2,3)31-21(29)26-10-8-23(30,9-11-26)13-27-14-25-18-17(20(27)28)12-32-19(18)15-4-6-16(24)7-5-15/h4-7,12,14,30H,8-11,13H2,1-3H3
InChIKeyHGDXZBGVUYEGJZ-UHFFFAOYSA-N
XLogP4.03
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(7-bromo-4-oxothieno[3,4-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 175135286
tert-butyl 4-[(7-bromo-4-oxothieno[3,2-d]pyrimidin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 131750079
tert-butyl 4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 71278911
tert-butyl 4-[(7-amino-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 146923575
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
tert-butyl 4-[[5-amino-4-(benzenecarboximidoyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carboxylate
CID 145134252
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
tert-butyl 4-hydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 155987130
propan-2-yl 4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate
CID 121436924
4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylic acid
CID 121436691
CID 163890377
CID 163890377
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate (CID 175357743) is tert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(F)cc4)scc3c2=O)CC1.
What is the InChIKey of tert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is HGDXZBGVUYEGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-22(2,3)31-21(29)26-10-8-23(30,9-11-26)13-27-14-25-18-17(20(27)28)12-32-19(18)15-4-6-16(24)7-5-15/h4-7,12,14,30H,8-11,13H2,1-3H3.
What are the key properties of tert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 175357743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).