acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine

C23H32BrN7O — CID 142220838

IUPACacetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(Br)cc3)nc(NC3CCCCC3)nc21.CC(N)=O
InChIInChI=1S/C21H27BrN6.C2H5NO/c1-14(2)28-13-24-18-19(23-12-15-8-10-16(22)11-9-15)26-21(27-20(18)28)25-17-6-4-3-5-7-17;1-2(3)4/h8-11,13-14,17H,3-7,12H2,1-2H3,(H2,23,25,26,27);1H3,(H2,3,4)
InChIKeyYKVDLESYACNDFS-UHFFFAOYSA-N
MW502.46 g/mol
LogP5.02
Rot. Bonds6

About acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine

acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine (PubChem CID 142220838) has the molecular formula C23H32BrN7O and a molecular weight of 502.46 g/mol. Its IUPAC name is acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Nameacetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
PubChem CID142220838
Molecular FormulaC23H32BrN7O
Molecular Weight502.46 g/mol
Exact Mass501.19
IUPAC Nameacetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(Br)cc3)nc(NC3CCCCC3)nc21.CC(N)=O
InChIInChI=1S/C21H27BrN6.C2H5NO/c1-14(2)28-13-24-18-19(23-12-15-8-10-16(22)11-9-15)26-21(27-20(18)28)25-17-6-4-3-5-7-17;1-2(3)4/h8-11,13-14,17H,3-7,12H2,1-2H3,(H2,23,25,26,27);1H3,(H2,3,4)
InChIKeyYKVDLESYACNDFS-UHFFFAOYSA-N
XLogP5.02
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.46
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220599
2-N-(4-aminocyclohexyl)-6-N-[2-(4-bromophenyl)ethyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609928
N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 23533442
N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 23533443
butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 142220788
N-[4-[[6-[[4-(3-methylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 20872337
2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine
CID 142220718
N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide
CID 142017396
N'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide
CID 142017414
2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609860
2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609889
N-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 20609916

Frequently Asked Questions

What is the IUPAC name of acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine (CID 142220838) is acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(NCc3ccc(Br)cc3)nc(NC3CCCCC3)nc21.CC(N)=O.
What is the InChIKey of acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is YKVDLESYACNDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN6.C2H5NO/c1-14(2)28-13-24-18-19(23-12-15-8-10-16(22)11-9-15)26-21(27-20(18)28)25-17-6-4-3-5-7-17;1-2(3)4/h8-11,13-14,17H,3-7,12H2,1-2H3,(H2,23,25,26,27);1H3,(H2,3,4).
What are the key properties of acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine?
acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 502.46 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 142220838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).