3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

C27H28FN5O3 — CID 167160617

IUPAC3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCn1nc2c(=O)n(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)cnc2c1-c1ccccc1F
InChIInChI=1S/C27H28FN5O3/c1-31-25(20-9-5-6-10-21(20)28)23-24(30-31)26(35)33(18-29-23)17-27(36)13-15-32(16-14-27)22(34)12-11-19-7-3-2-4-8-19/h2-10,18,36H,11-17H2,1H3
InChIKeyOTNWJCYODACNGJ-UHFFFAOYSA-N
MW489.55 g/mol
LogP2.92
Rot. Bonds6

About 3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 167160617) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
PubChem CID167160617
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCn1nc2c(=O)n(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)cnc2c1-c1ccccc1F
InChIInChI=1S/C27H28FN5O3/c1-31-25(20-9-5-6-10-21(20)28)23-24(30-31)26(35)33(18-29-23)17-27(36)13-15-32(16-14-27)22(34)12-11-19-7-3-2-4-8-19/h2-10,18,36H,11-17H2,1H3
InChIKeyOTNWJCYODACNGJ-UHFFFAOYSA-N
XLogP2.92
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 167160617) is 3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is Cn1nc2c(=O)n(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)cnc2c1-c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is OTNWJCYODACNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-31-25(20-9-5-6-10-21(20)28)23-24(30-31)26(35)33(18-29-23)17-27(36)13-15-32(16-14-27)22(34)12-11-19-7-3-2-4-8-19/h2-10,18,36H,11-17H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 489.55 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 167160617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).