4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide

C28H30N6O4 — CID 134451348

IUPAC4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide
SMILESCn1nc2c(=O)n(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)cnc2c1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C28H30N6O4/c1-32-25(20-8-10-21(11-9-20)26(29)36)23-24(31-32)27(37)34(18-30-23)17-28(38)13-15-33(16-14-28)22(35)12-7-19-5-3-2-4-6-19/h2-6,8-11,18,38H,7,12-17H2,1H3,(H2,29,36)
InChIKeyPZTJGWADNXKZDG-UHFFFAOYSA-N
MW514.59 g/mol
LogP1.88
Rot. Bonds7

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

4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide (PubChem CID 134451348) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide
PubChem CID134451348
Molecular FormulaC28H30N6O4
Molecular Weight514.59 g/mol
Exact Mass514.23
IUPAC Name4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide
SMILESCn1nc2c(=O)n(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)cnc2c1-c1ccc(C(N)=O)cc1
InChIInChI=1S/C28H30N6O4/c1-32-25(20-8-10-21(11-9-20)26(29)36)23-24(31-32)27(37)34(18-30-23)17-28(38)13-15-33(16-14-28)22(35)12-7-19-5-3-2-4-6-19/h2-6,8-11,18,38H,7,12-17H2,1H3,(H2,29,36)
InChIKeyPZTJGWADNXKZDG-UHFFFAOYSA-N
XLogP1.88
TPSA136.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-3-(3-hydroxyprop-1-ynyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451147
6-[[1-(3,3-dicyclopropylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-phenylpyrazolo[4,3-d]pyrimidin-7-one
CID 134451486
1-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-9-methyl-8-phenylpurin-6-one
CID 134451212
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
[4-[6-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylcarbamic acid
CID 139415076
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
5-amino-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyrimidin-4-one
CID 134451140
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-[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-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-(3-hydroxypropyl)thieno[3,2-d]pyrimidin-4-one
CID 166555035

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide?
The IUPAC name of 4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide (CID 134451348) is 4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide.
What is the SMILES notation for 4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide?
The canonical SMILES for 4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide is Cn1nc2c(=O)n(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)cnc2c1-c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide?
The InChIKey is PZTJGWADNXKZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-32-25(20-8-10-21(11-9-20)26(29)36)23-24(31-32)27(37)34(18-30-23)17-28(38)13-15-33(16-14-28)22(35)12-7-19-5-3-2-4-6-19/h2-6,8-11,18,38H,7,12-17H2,1H3,(H2,29,36).
What are the key properties of 4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide?
4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide has a molecular weight of 514.59 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 134451348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).