2-[5-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-3-yl]oxy-N-(4-bromophenyl)acetamide

C25H30BrN7O4 — CID 135465796

IUPAC2-[5-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-3-yl]oxy-N-(4-bromophenyl)acetamide
SMILESCC(C)Cn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(Br)cc4)nn3C)nc2n(CC(C)C)c1=O
InChIInChI=1S/C25H30BrN7O4/c1-14(2)11-32-23-21(24(35)33(25(32)36)12-15(3)4)28-22(29-23)18-10-20(30-31(18)5)37-13-19(34)27-17-8-6-16(26)7-9-17/h6-10,14-15H,11-13H2,1-5H3,(H,27,34)(H,28,29)
InChIKeyFZNUJUKLAFMKBH-UHFFFAOYSA-N
MW572.46 g/mol
LogP3.38
Rot. Bonds9

About 2-[5-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-3-yl]oxy-N-(4-bromophenyl)acetamide

2-[5-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-3-yl]oxy-N-(4-bromophenyl)acetamide (PubChem CID 135465796) has the molecular formula C25H30BrN7O4 and a molecular weight of 572.46 g/mol. Its IUPAC name is 2-[5-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-3-yl]oxy-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[5-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-3-yl]oxy-N-(4-bromophenyl)acetamide
PubChem CID135465796
Molecular FormulaC25H30BrN7O4
Molecular Weight572.46 g/mol
Exact Mass571.15
IUPAC Name2-[5-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-3-yl]oxy-N-(4-bromophenyl)acetamide
SMILESCC(C)Cn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(Br)cc4)nn3C)nc2n(CC(C)C)c1=O
InChIInChI=1S/C25H30BrN7O4/c1-14(2)11-32-23-21(24(35)33(25(32)36)12-15(3)4)28-22(29-23)18-10-20(30-31(18)5)37-13-19(34)27-17-8-6-16(26)7-9-17/h6-10,14-15H,11-13H2,1-5H3,(H,27,34)(H,28,29)
InChIKeyFZNUJUKLAFMKBH-UHFFFAOYSA-N
XLogP3.38
TPSA128.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(8Z)-8-[2-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-1H-pyrazol-3-ylidene]-1,3-di(prop-2-enyl)purine-2,6-dione
CID 135416058
8-{2-Methyl-5-[2-oxo-2-(4-phenyl-piperazin-1-yl)-ethoxy]-2H-pyrazol-3-yl}-1,3-dipropyl-3,7-dihydro-purine-2,6-dione
CID 135443367
AS100
CID 135489238
N-(3,4-dimethylphenyl)-2-{[5-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yl]oxy}acetamide
CID 135522368
N-(4-sec-Butyl-phenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yloxy]-acetamide
CID 135421366
8-{5-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethoxy]-2-methyl-2H-pyrazol-3-yl}-1,3-dipropyl-3,7-dihydro-purine-2,6-dione
CID 135430228
2-[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yloxy]-N-pyridin-4-yl-acetamide
CID 135440168
2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-5-yl]oxy-N-(4-fluorophenyl)acetamide
CID 135440428
N-(4-Acetyl-phenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yloxy]-acetamide
CID 135448286
N-(4-bromophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-5-yl]oxyacetamide
CID 135483531
2-[5-(1,3-Diisobutyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yloxy]-N-(4-fluoro-phenyl)-acetamide
CID 135486118
2-[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yloxy]-N-(4-fluoro-phenyl)-acetamide
CID 135493279

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-3-yl]oxy-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[5-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-3-yl]oxy-N-(4-bromophenyl)acetamide (CID 135465796) is 2-[5-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-3-yl]oxy-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[5-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-3-yl]oxy-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[5-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-3-yl]oxy-N-(4-bromophenyl)acetamide is CC(C)Cn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(Br)cc4)nn3C)nc2n(CC(C)C)c1=O.
What is the InChIKey of 2-[5-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-3-yl]oxy-N-(4-bromophenyl)acetamide?
The InChIKey is FZNUJUKLAFMKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN7O4/c1-14(2)11-32-23-21(24(35)33(25(32)36)12-15(3)4)28-22(29-23)18-10-20(30-31(18)5)37-13-19(34)27-17-8-6-16(26)7-9-17/h6-10,14-15H,11-13H2,1-5H3,(H,27,34)(H,28,29).
What are the key properties of 2-[5-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-3-yl]oxy-N-(4-bromophenyl)acetamide?
2-[5-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-3-yl]oxy-N-(4-bromophenyl)acetamide has a molecular weight of 572.46 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-3-yl]oxy-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 135465796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).