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

C25H30BrN7O4 — CID 136612087

IUPAC2-[3-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-5-yl]oxy-2-(4-bromophenyl)acetamide
SMILESCC(C)Cn1c(=O)c2[nH]c(-c3cc(OC(C(N)=O)c4ccc(Br)cc4)n(C)n3)nc2n(CC(C)C)c1=O
InChIInChI=1S/C25H30BrN7O4/c1-13(2)11-32-23-19(24(35)33(25(32)36)12-14(3)4)28-22(29-23)17-10-18(31(5)30-17)37-20(21(27)34)15-6-8-16(26)9-7-15/h6-10,13-14,20H,11-12H2,1-5H3,(H2,27,34)(H,28,29)
InChIKeyYHDKWRWPVLNBCW-UHFFFAOYSA-N
MW572.46 g/mol
LogP2.97
Rot. Bonds9

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

2-[3-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-5-yl]oxy-2-(4-bromophenyl)acetamide (PubChem CID 136612087) has the molecular formula C25H30BrN7O4 and a molecular weight of 572.46 g/mol. Its IUPAC name is 2-[3-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-5-yl]oxy-2-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[3-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-5-yl]oxy-2-(4-bromophenyl)acetamide
PubChem CID136612087
Molecular FormulaC25H30BrN7O4
Molecular Weight572.46 g/mol
Exact Mass571.15
IUPAC Name2-[3-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-5-yl]oxy-2-(4-bromophenyl)acetamide
SMILESCC(C)Cn1c(=O)c2[nH]c(-c3cc(OC(C(N)=O)c4ccc(Br)cc4)n(C)n3)nc2n(CC(C)C)c1=O
InChIInChI=1S/C25H30BrN7O4/c1-13(2)11-32-23-19(24(35)33(25(32)36)12-14(3)4)28-22(29-23)17-10-18(31(5)30-17)37-20(21(27)34)15-6-8-16(26)9-7-15/h6-10,13-14,20H,11-12H2,1-5H3,(H2,27,34)(H,28,29)
InChIKeyYHDKWRWPVLNBCW-UHFFFAOYSA-N
XLogP2.97
TPSA142.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-5-yl]oxy-2-(4-bromophenyl)acetamide?
The IUPAC name of 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) is 2-[3-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-5-yl]oxy-2-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[3-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-5-yl]oxy-2-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[3-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-5-yl]oxy-2-(4-bromophenyl)acetamide is CC(C)Cn1c(=O)c2[nH]c(-c3cc(OC(C(N)=O)c4ccc(Br)cc4)n(C)n3)nc2n(CC(C)C)c1=O.
What is the InChIKey of 2-[3-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-5-yl]oxy-2-(4-bromophenyl)acetamide?
The InChIKey is YHDKWRWPVLNBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN7O4/c1-13(2)11-32-23-19(24(35)33(25(32)36)12-14(3)4)28-22(29-23)17-10-18(31(5)30-17)37-20(21(27)34)15-6-8-16(26)9-7-15/h6-10,13-14,20H,11-12H2,1-5H3,(H2,27,34)(H,28,29).
What are the key properties of 2-[3-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-5-yl]oxy-2-(4-bromophenyl)acetamide?
2-[3-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-5-yl]oxy-2-(4-bromophenyl)acetamide has a molecular weight of 572.46 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1,3-bis(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]-1-methylpyrazol-5-yl]oxy-2-(4-bromophenyl)acetamide is sourced from PubChem (CID 136612087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).