3-(3-hydroxy-3-methylbut-1-ynyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

C27H33N5O4 — CID 134451274

IUPAC3-(3-hydroxy-3-methylbut-1-ynyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(C#CC(C)(C)O)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C27H33N5O4/c1-19(20-8-6-5-7-9-20)16-22(33)31-14-12-27(36,13-15-31)17-32-18-28-23-21(10-11-26(2,3)35)30(4)29-24(23)25(32)34/h5-9,18-19,35-36H,12-17H2,1-4H3/t19-/m1/s1
InChIKeyFXXNIVHGXTWLNC-LJQANCHMSA-N
MW491.59 g/mol
LogP1.80
Rot. Bonds5

About 3-(3-hydroxy-3-methylbut-1-ynyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

3-(3-hydroxy-3-methylbut-1-ynyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 134451274) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylbut-1-ynyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylbut-1-ynyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
PubChem CID134451274
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name3-(3-hydroxy-3-methylbut-1-ynyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(C#CC(C)(C)O)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C27H33N5O4/c1-19(20-8-6-5-7-9-20)16-22(33)31-14-12-27(36,13-15-31)17-32-18-28-23-21(10-11-26(2,3)35)30(4)29-24(23)25(32)34/h5-9,18-19,35-36H,12-17H2,1-4H3/t19-/m1/s1
InChIKeyFXXNIVHGXTWLNC-LJQANCHMSA-N
XLogP1.80
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-methylbut-1-ynyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-(3-hydroxy-3-methylbut-1-ynyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 134451274) is 3-(3-hydroxy-3-methylbut-1-ynyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-(3-hydroxy-3-methylbut-1-ynyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-(3-hydroxy-3-methylbut-1-ynyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(C#CC(C)(C)O)n(C)nc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 3-(3-hydroxy-3-methylbut-1-ynyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is FXXNIVHGXTWLNC-LJQANCHMSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-19(20-8-6-5-7-9-20)16-22(33)31-14-12-27(36,13-15-31)17-32-18-28-23-21(10-11-26(2,3)35)30(4)29-24(23)25(32)34/h5-9,18-19,35-36H,12-17H2,1-4H3/t19-/m1/s1.
What are the key properties of 3-(3-hydroxy-3-methylbut-1-ynyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
3-(3-hydroxy-3-methylbut-1-ynyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 491.59 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-3-methylbut-1-ynyl)-6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 134451274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).