N-[4-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]cyclohexyl]acetamide

C23H26BrF3N6O3 — CID 42605714

IUPACN-[4-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(CNc2ncc3[nH]c(=O)n(Cc4cc(Br)ccc4COC(F)(F)F)c3n2)CC1
InChIInChI=1S/C23H26BrF3N6O3/c1-13(34)30-18-6-2-14(3-7-18)9-28-21-29-10-19-20(32-21)33(22(35)31-19)11-16-8-17(24)5-4-15(16)12-36-23(25,26)27/h4-5,8,10,14,18H,2-3,6-7,9,11-12H2,1H3,(H,30,34)(H,31,35)(H,28,29,32)
InChIKeyIIEHJAIZSRRXOU-UHFFFAOYSA-N
MW571.40 g/mol
LogP4.07
Rot. Bonds8

About N-[4-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]cyclohexyl]acetamide

N-[4-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]cyclohexyl]acetamide (PubChem CID 42605714) has the molecular formula C23H26BrF3N6O3 and a molecular weight of 571.40 g/mol. Its IUPAC name is N-[4-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]cyclohexyl]acetamide
PubChem CID42605714
Molecular FormulaC23H26BrF3N6O3
Molecular Weight571.40 g/mol
Exact Mass570.12
IUPAC NameN-[4-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(CNc2ncc3[nH]c(=O)n(Cc4cc(Br)ccc4COC(F)(F)F)c3n2)CC1
InChIInChI=1S/C23H26BrF3N6O3/c1-13(34)30-18-6-2-14(3-7-18)9-28-21-29-10-19-20(32-21)33(22(35)31-19)11-16-8-17(24)5-4-15(16)12-36-23(25,26)27/h4-5,8,10,14,18H,2-3,6-7,9,11-12H2,1H3,(H,30,34)(H,31,35)(H,28,29,32)
InChIKeyIIEHJAIZSRRXOU-UHFFFAOYSA-N
XLogP4.07
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.40
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]cyclohexyl]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 N-[4-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]cyclohexyl]acetamide (CID 42605714) is N-[4-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]cyclohexyl]acetamide is CC(=O)NC1CCC(CNc2ncc3[nH]c(=O)n(Cc4cc(Br)ccc4COC(F)(F)F)c3n2)CC1.
What is the InChIKey of N-[4-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]cyclohexyl]acetamide?
The InChIKey is IIEHJAIZSRRXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrF3N6O3/c1-13(34)30-18-6-2-14(3-7-18)9-28-21-29-10-19-20(32-21)33(22(35)31-19)11-16-8-17(24)5-4-15(16)12-36-23(25,26)27/h4-5,8,10,14,18H,2-3,6-7,9,11-12H2,1H3,(H,30,34)(H,31,35)(H,28,29,32).
What are the key properties of N-[4-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]cyclohexyl]acetamide?
N-[4-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]cyclohexyl]acetamide has a molecular weight of 571.40 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[9-[[5-bromo-2-(trifluoromethoxymethyl)phenyl]methyl]-8-oxo-7H-purin-2-yl]amino]methyl]cyclohexyl]acetamide is sourced from PubChem (CID 42605714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).