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

C23H26BrN7O4 — CID 136646940

IUPAC2-(4-bromophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OC(C(N)=O)c4ccc(Br)cc4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C23H26BrN7O4/c1-4-10-30-21-17(22(33)31(11-5-2)23(30)34)26-20(27-21)15-12-16(28-29(15)3)35-18(19(25)32)13-6-8-14(24)9-7-13/h6-9,12,18H,4-5,10-11H2,1-3H3,(H2,25,32)(H,26,27)
InChIKeyWXNYVDKJZBBYNQ-UHFFFAOYSA-N
MW544.41 g/mol
LogP2.47
Rot. Bonds9

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

2-(4-bromophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide (PubChem CID 136646940) has the molecular formula C23H26BrN7O4 and a molecular weight of 544.41 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide
PubChem CID136646940
Molecular FormulaC23H26BrN7O4
Molecular Weight544.41 g/mol
Exact Mass543.12
IUPAC Name2-(4-bromophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OC(C(N)=O)c4ccc(Br)cc4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C23H26BrN7O4/c1-4-10-30-21-17(22(33)31(11-5-2)23(30)34)26-20(27-21)15-12-16(28-29(15)3)35-18(19(25)32)13-6-8-14(24)9-7-13/h6-9,12,18H,4-5,10-11H2,1-3H3,(H2,25,32)(H,26,27)
InChIKeyWXNYVDKJZBBYNQ-UHFFFAOYSA-N
XLogP2.47
TPSA142.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-5-yl]oxy-2-(4-bromophenyl)acetamide
CID 136612087
8-[1-methyl-3-(pyridin-4-ylmethoxy)pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 135529361
N-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]methyl]-2-[4-(2-methylpropyl)phenyl]acetamide
CID 142271669
1-(3-chlorophenyl)-1-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]urea
CID 135610064
8-(2-ethyl-5-methylpyrazol-3-yl)-1,3-dipropyl-7H-purine-2,6-dione
CID 135489505
ethyl 4-[[2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetyl]amino]benzoate;8-(6-oxo-1H-pyridin-3-yl)-1,3-dipropyl-7H-purine-2,6-dione
CID 159388608
8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 11123022
tert-butyl N-[4-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]amino]-4-oxobutyl]carbamate
CID 135529381
N-[2-[(4-bromophenyl)carbamothioylamino]ethyl]-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
CID 14485006
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N'-methylbenzenecarboximidamide;hydrate;hydrochloride
CID 70053538
[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl] N-(2-aminoethyl)carbamate
CID 25069791
8-(2-amino-5-chlorophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10904528

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide?
The IUPAC name of 2-(4-bromophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide (CID 136646940) is 2-(4-bromophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide.
What is the SMILES notation for 2-(4-bromophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide?
The canonical SMILES for 2-(4-bromophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide is CCCn1c(=O)c2[nH]c(-c3cc(OC(C(N)=O)c4ccc(Br)cc4)nn3C)nc2n(CCC)c1=O.
What is the InChIKey of 2-(4-bromophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide?
The InChIKey is WXNYVDKJZBBYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN7O4/c1-4-10-30-21-17(22(33)31(11-5-2)23(30)34)26-20(27-21)15-12-16(28-29(15)3)35-18(19(25)32)13-6-8-14(24)9-7-13/h6-9,12,18H,4-5,10-11H2,1-3H3,(H2,25,32)(H,26,27).
What are the key properties of 2-(4-bromophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide?
2-(4-bromophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide has a molecular weight of 544.41 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]oxyacetamide is sourced from PubChem (CID 136646940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).