5-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;iodide

C36H43F3IN10O6- — CID 159802069

IUPAC5-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;iodide
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc3c(cnn3C)c2=O)CC1)c1ccccc1.Cn1ncc2c(=O)n(CC3(O)CCN(C(=O)C(F)(F)F)CC3)cnc21.[I-]
InChIInChI=1S/C22H27N5O3.C14H16F3N5O3.HI/c1-16(17-6-4-3-5-7-17)12-19(28)26-10-8-22(30,9-11-26)14-27-15-23-20-18(21(27)29)13-24-25(20)2;1-20-10-9(6-19-20)11(23)22(8-18-10)7-13(25)2-4-21(5-3-13)12(24)14(15,16)17;/h3-7,13,15-16,30H,8-12,14H2,1-2H3;6,8,25H,2-5,7H2,1H3;1H/p-1
InChIKeyWKYPLFHSLHAKFR-UHFFFAOYSA-M
MW895.70 g/mol
LogP-1.27
Rot. Bonds7

About 5-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;iodide

5-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;iodide (PubChem CID 159802069) has the molecular formula C36H43F3IN10O6- and a molecular weight of 895.70 g/mol. Its IUPAC name is 5-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;iodide.

Molecular Properties

Compound Name5-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;iodide
PubChem CID159802069
Molecular FormulaC36H43F3IN10O6-
Molecular Weight895.70 g/mol
Exact Mass895.24
IUPAC Name5-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;iodide
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc3c(cnn3C)c2=O)CC1)c1ccccc1.Cn1ncc2c(=O)n(CC3(O)CCN(C(=O)C(F)(F)F)CC3)cnc21.[I-]
InChIInChI=1S/C22H27N5O3.C14H16F3N5O3.HI/c1-16(17-6-4-3-5-7-17)12-19(28)26-10-8-22(30,9-11-26)14-27-15-23-20-18(21(27)29)13-24-25(20)2;1-20-10-9(6-19-20)11(23)22(8-18-10)7-13(25)2-4-21(5-3-13)12(24)14(15,16)17;/h3-7,13,15-16,30H,8-12,14H2,1-2H3;6,8,25H,2-5,7H2,1H3;1H/p-1
InChIKeyWKYPLFHSLHAKFR-UHFFFAOYSA-M
XLogP-1.27
TPSA186.50 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.70
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;iodide with MolForge

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Related Compounds

5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436049
N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-8-yl]acetamide
CID 138512912
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 122445058
7-(3-aminopropyl)-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one
CID 176578145
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrimidin-4-one
CID 166555545
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
4-hydroxy-N-methyl-4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]-N-[C-methyl-N-[(E)-2-phenylethenyl]carbonimidoyl]piperidine-1-carboxamide
CID 163916144
5-[(1-chloro-4-hydroxypiperidin-4-yl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 121446196
7-bromo-3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]thieno[3,2-d]pyrimidin-4-one
CID 131750081
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-(cyclohexen-1-yl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451420
5-[[4-hydroxy-1-[(3R)-3-pyrazol-1-ylbutanoyl]piperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121436175

Frequently Asked Questions

What is the IUPAC name of 5-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;iodide?
The IUPAC name of 5-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;iodide (CID 159802069) is 5-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;iodide.
What is the SMILES notation for 5-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;iodide?
The canonical SMILES for 5-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;iodide is CC(CC(=O)N1CCC(O)(Cn2cnc3c(cnn3C)c2=O)CC1)c1ccccc1.Cn1ncc2c(=O)n(CC3(O)CCN(C(=O)C(F)(F)F)CC3)cnc21.[I-].
What is the InChIKey of 5-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;iodide?
The InChIKey is WKYPLFHSLHAKFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27N5O3.C14H16F3N5O3.HI/c1-16(17-6-4-3-5-7-17)12-19(28)26-10-8-22(30,9-11-26)14-27-15-23-20-18(21(27)29)13-24-25(20)2;1-20-10-9(6-19-20)11(23)22(8-18-10)7-13(25)2-4-21(5-3-13)12(24)14(15,16)17;/h3-7,13,15-16,30H,8-12,14H2,1-2H3;6,8,25H,2-5,7H2,1H3;1H/p-1.
What are the key properties of 5-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;iodide?
5-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;iodide has a molecular weight of 895.70 g/mol, XLogP of -1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;5-[[4-hydroxy-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one;iodide is sourced from PubChem (CID 159802069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).