N-(4-acetylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide

C25H29N7O5 — CID 135448286

IUPACN-(4-acetylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(C(C)=O)cc4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C25H29N7O5/c1-5-11-31-23-21(24(35)32(12-6-2)25(31)36)27-22(28-23)18-13-20(29-30(18)4)37-14-19(34)26-17-9-7-16(8-10-17)15(3)33/h7-10,13H,5-6,11-12,14H2,1-4H3,(H,26,34)(H,27,28)
InChIKeyFLHLMYZCAXTESZ-UHFFFAOYSA-N
MW507.55 g/mol
LogP2.33
Rot. Bonds10

About N-(4-acetylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide

N-(4-acetylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide (PubChem CID 135448286) has the molecular formula C25H29N7O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide
PubChem CID135448286
Molecular FormulaC25H29N7O5
Molecular Weight507.55 g/mol
Exact Mass507.22
IUPAC NameN-(4-acetylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(C(C)=O)cc4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C25H29N7O5/c1-5-11-31-23-21(24(35)32(12-6-2)25(31)36)27-22(28-23)18-13-20(29-30(18)4)37-14-19(34)26-17-9-7-16(8-10-17)15(3)33/h7-10,13H,5-6,11-12,14H2,1-4H3,(H,26,34)(H,27,28)
InChIKeyFLHLMYZCAXTESZ-UHFFFAOYSA-N
XLogP2.33
TPSA145.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide (CID 135448286) is N-(4-acetylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide is CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(C(C)=O)cc4)nn3C)nc2n(CCC)c1=O.
What is the InChIKey of N-(4-acetylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide?
The InChIKey is FLHLMYZCAXTESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O5/c1-5-11-31-23-21(24(35)32(12-6-2)25(31)36)27-22(28-23)18-13-20(29-30(18)4)37-14-19(34)26-17-9-7-16(8-10-17)15(3)33/h7-10,13H,5-6,11-12,14H2,1-4H3,(H,26,34)(H,27,28).
What are the key properties of N-(4-acetylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide?
N-(4-acetylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide has a molecular weight of 507.55 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide is sourced from PubChem (CID 135448286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).