3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-one

C27H35N5O3 — CID 134451187

IUPAC3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-one
SMILESCC(C)Cn1cc(-c2cc(=O)n(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)cn2)cn1
InChIInChI=1S/C27H35N5O3/c1-20(2)16-32-17-23(15-29-32)24-14-26(34)31(19-28-24)18-27(35)9-11-30(12-10-27)25(33)13-21(3)22-7-5-4-6-8-22/h4-8,14-15,17,19-21,35H,9-13,16,18H2,1-3H3/t21-/m1/s1
InChIKeyTUPLDYIKGXBXBQ-OAQYLSRUSA-N
MW477.61 g/mol
LogP3.31
Rot. Bonds8

About 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-one

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-one (PubChem CID 134451187) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-one
PubChem CID134451187
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-one
SMILESCC(C)Cn1cc(-c2cc(=O)n(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)cn2)cn1
InChIInChI=1S/C27H35N5O3/c1-20(2)16-32-17-23(15-29-32)24-14-26(34)31(19-28-24)18-27(35)9-11-30(12-10-27)25(33)13-21(3)22-7-5-4-6-8-22/h4-8,14-15,17,19-21,35H,9-13,16,18H2,1-3H3/t21-/m1/s1
InChIKeyTUPLDYIKGXBXBQ-OAQYLSRUSA-N
XLogP3.31
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 145961432
US11053213, Example 131
CID 134218482
6-[[4-Hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451275
US11053213, Example 9
CID 134218629
US11053213, Example 16
CID 134218631
US11807646, Example 204
CID 139375462
US10766903, Example 3
CID 134451122
US10766903, Example 54
CID 134451345
US10766903, Example 40
CID 155903607
US10766903, Example 41
CID 155903608
5-((4-Hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl)methyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 145981076
5-[[4-Hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 178314010

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-one (CID 134451187) is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-one is CC(C)Cn1cc(-c2cc(=O)n(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)cn2)cn1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-one?
The InChIKey is TUPLDYIKGXBXBQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-20(2)16-32-17-23(15-29-32)24-14-26(34)31(19-28-24)18-27(35)9-11-30(12-10-27)25(33)13-21(3)22-7-5-4-6-8-22/h4-8,14-15,17,19-21,35H,9-13,16,18H2,1-3H3/t21-/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-one?
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-one has a molecular weight of 477.61 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-4-one is sourced from PubChem (CID 134451187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).