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

C31H29F2N3O4S — CID 175976187

IUPAC3-[[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
SMILESO=C1CCc2cc(-c3scc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccccc6)C(F)F)CC5)cnc34)ccc21
InChIInChI=1S/C31H29F2N3O4S/c32-29(33)23(19-4-2-1-3-5-19)15-26(38)35-12-10-31(40,11-13-35)17-36-18-34-27-24(30(36)39)16-41-28(27)21-6-8-22-20(14-21)7-9-25(22)37/h1-6,8,14,16,18,23,29,40H,7,9-13,15,17H2
InChIKeySESLBWPASHUCBA-UHFFFAOYSA-N
MW577.65 g/mol
LogP5.05
Rot. Bonds7

About 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

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 (PubChem CID 175976187) has the molecular formula C31H29F2N3O4S and a molecular weight of 577.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID175976187
Molecular FormulaC31H29F2N3O4S
Molecular Weight577.65 g/mol
Exact Mass577.18
IUPAC Name3-[[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
SMILESO=C1CCc2cc(-c3scc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccccc6)C(F)F)CC5)cnc34)ccc21
InChIInChI=1S/C31H29F2N3O4S/c32-29(33)23(19-4-2-1-3-5-19)15-26(38)35-12-10-31(40,11-13-35)17-36-18-34-27-24(30(36)39)16-41-28(27)21-6-8-22-20(14-21)7-9-25(22)37/h1-6,8,14,16,18,23,29,40H,7,9-13,15,17H2
InChIKeySESLBWPASHUCBA-UHFFFAOYSA-N
XLogP5.05
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-(1-oxo-2,3-dihydroinden-5-yl)pyrazolo[4,3-d]pyrimidin-7-one
CID 175597837
6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-3-[2-(methylamino)-2,3-dihydro-1H-inden-5-yl]-[1,2]thiazolo[4,3-d]pyrimidin-7-one
CID 156775165
3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluoro-1-oxo-2,3-dihydroinden-5-yl)thieno[3,4-d]pyrimidin-4-one
CID 175976166
6-chloro-3-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrimidin-4-one
CID 139415051
6-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-[1-(methylamino)-2,3-dihydro-1H-inden-5-yl]pyrazolo[4,3-d]pyrimidin-7-one
CID 155670749
7-(4-chloro-2,3-dihydro-1H-inden-5-yl)-3-[[1-[3-cyclopropyl-3-(4-fluorophenyl)propanoyl]-4-hydroxypiperidin-4-yl]methyl]thieno[3,4-d]pyrimidin-4-one
CID 175141901
tert-butyl 4-[[7-(4-fluorophenyl)-4-oxothieno[3,4-d]pyrimidin-3-yl]methyl]-4-hydroxypiperidine-1-carboxylate
CID 175357743
7-bromo-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
CID 131750081
tert-butyl N-[5-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-7-oxo-[1,2]thiazolo[4,3-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-2-yl]-N-methylcarbamate
CID 175150269
N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-8-yl]acetamide
CID 138512912
3-[4-[(1R)-1-aminoethyl]phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 139414846
1-[[1-(4,4-difluoro-3-phenylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-N-methyl-6-oxo-4-phenyl-N-propan-2-ylpyridine-3-carboxamide
CID 139346980

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCc2cc(-c3scc4c(=O)n(CC5(O)CCN(C(=O)CC(c6ccccc6)C(F)F)CC5)cnc34)ccc21.
What is the InChIKey of 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?
The InChIKey is SESLBWPASHUCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N3O4S/c32-29(33)23(19-4-2-1-3-5-19)15-26(38)35-12-10-31(40,11-13-35)17-36-18-34-27-24(30(36)39)16-41-28(27)21-6-8-22-20(14-21)7-9-25(22)37/h1-6,8,14,16,18,23,29,40H,7,9-13,15,17H2.
What are the key properties of 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?
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 has a molecular weight of 577.65 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175976187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).