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

C32H36F2N6O3 — CID 155670749

IUPAC6-[[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
SMILESCNC1CCc2cc(-c3c4ncn(CC5(O)CCN(C(=O)CC(c6ccccc6)C(F)F)CC5)c(=O)c4nn3C)ccc21
InChIInChI=1S/C32H36F2N6O3/c1-35-25-11-9-21-16-22(8-10-23(21)25)29-27-28(37-38(29)2)31(42)40(19-36-27)18-32(43)12-14-39(15-13-32)26(41)17-24(30(33)34)20-6-4-3-5-7-20/h3-8,10,16,19,24-25,30,35,43H,9,11-15,17-18H2,1-2H3
InChIKeyGKJQSTPFRQAJDJ-UHFFFAOYSA-N
MW590.68 g/mol
LogP3.80
Rot. Bonds8

About 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

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 (PubChem CID 155670749) has the molecular formula C32H36F2N6O3 and a molecular weight of 590.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID155670749
Molecular FormulaC32H36F2N6O3
Molecular Weight590.68 g/mol
Exact Mass590.28
IUPAC Name6-[[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
SMILESCNC1CCc2cc(-c3c4ncn(CC5(O)CCN(C(=O)CC(c6ccccc6)C(F)F)CC5)c(=O)c4nn3C)ccc21
InChIInChI=1S/C32H36F2N6O3/c1-35-25-11-9-21-16-22(8-10-23(21)25)29-27-28(37-38(29)2)31(42)40(19-36-27)18-32(43)12-14-39(15-13-32)26(41)17-24(30(33)34)20-6-4-3-5-7-20/h3-8,10,16,19,24-25,30,35,43H,9,11-15,17-18H2,1-2H3
InChIKeyGKJQSTPFRQAJDJ-UHFFFAOYSA-N
XLogP3.80
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.68
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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
3-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzoic acid
CID 134451364
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
6-[[1-(3,3-dicyclopropylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451486
6-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazolo[4,3-d]pyrimidin-7-one
CID 175597861
3-[4-(1-aminocyclopropyl)phenyl]-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451446
3-[4-(1-aminocyclobutyl)phenyl]-6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 139414738
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
3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6-[[4-hydroxy-1-(4,4,4-trifluoro-3-phenylbutanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 139414713
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
(R)-2-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[6-[[4-hydroxy-1-[(3R)-4,4,4-trifluoro-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]ethyl]propane-2-sulfinamide
CID 142754347
4,4-difluoro-1-[4-hydroxy-4-[[3-(methylamino)-6-(1,2-thiazol-3-yl)-2,3-dihydro-1H-inden-5-yl]methyl]piperidin-1-yl]-3-phenylbutan-1-one
CID 175359686

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC1CCc2cc(-c3c4ncn(CC5(O)CCN(C(=O)CC(c6ccccc6)C(F)F)CC5)c(=O)c4nn3C)ccc21.
What is the InChIKey of 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?
The InChIKey is GKJQSTPFRQAJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O3/c1-35-25-11-9-21-16-22(8-10-23(21)25)29-27-28(37-38(29)2)31(42)40(19-36-27)18-32(43)12-14-39(15-13-32)26(41)17-24(30(33)34)20-6-4-3-5-7-20/h3-8,10,16,19,24-25,30,35,43H,9,11-15,17-18H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 590.68 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155670749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).