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

C23H26BrN7O4 — CID 135483531

IUPACN-(4-bromophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-5-yl]oxyacetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(Br)cc4)n(C)n3)nc2n(CCC)c1=O
InChIInChI=1S/C23H26BrN7O4/c1-4-10-30-21-19(22(33)31(11-5-2)23(30)34)26-20(27-21)16-12-18(29(3)28-16)35-13-17(32)25-15-8-6-14(24)7-9-15/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,25,32)(H,26,27)
InChIKeyLQLWQRXMMXTLEX-UHFFFAOYSA-N
MW544.41 g/mol
LogP2.89
Rot. Bonds9

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

N-(4-bromophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-5-yl]oxyacetamide (PubChem CID 135483531) has the molecular formula C23H26BrN7O4 and a molecular weight of 544.41 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-5-yl]oxyacetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-5-yl]oxyacetamide
PubChem CID135483531
Molecular FormulaC23H26BrN7O4
Molecular Weight544.41 g/mol
Exact Mass543.12
IUPAC NameN-(4-bromophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-5-yl]oxyacetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(Br)cc4)n(C)n3)nc2n(CCC)c1=O
InChIInChI=1S/C23H26BrN7O4/c1-4-10-30-21-19(22(33)31(11-5-2)23(30)34)26-20(27-21)16-12-18(29(3)28-16)35-13-17(32)25-15-8-6-14(24)7-9-15/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,25,32)(H,26,27)
InChIKeyLQLWQRXMMXTLEX-UHFFFAOYSA-N
XLogP2.89
TPSA128.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-5-yl]oxyacetamide?
The IUPAC name of N-(4-bromophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-5-yl]oxyacetamide (CID 135483531) is N-(4-bromophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-5-yl]oxyacetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-5-yl]oxyacetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-5-yl]oxyacetamide is CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(Br)cc4)n(C)n3)nc2n(CCC)c1=O.
What is the InChIKey of N-(4-bromophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-5-yl]oxyacetamide?
The InChIKey is LQLWQRXMMXTLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN7O4/c1-4-10-30-21-19(22(33)31(11-5-2)23(30)34)26-20(27-21)16-12-18(29(3)28-16)35-13-17(32)25-15-8-6-14(24)7-9-15/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,25,32)(H,26,27).
What are the key properties of N-(4-bromophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-5-yl]oxyacetamide?
N-(4-bromophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-5-yl]oxyacetamide has a molecular weight of 544.41 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-5-yl]oxyacetamide is sourced from PubChem (CID 135483531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).