2-N-(4-aminocyclohexyl)-6-N-[(4-bromophenyl)methyl]-9-cyclopentylpurine-2,6-diamine

C23H30BrN7 — CID 73349045

IUPAC2-N-(4-aminocyclohexyl)-6-N-[(4-bromophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(NCc3ccc(Br)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C23H30BrN7/c24-16-7-5-15(6-8-16)13-26-21-20-22(31(14-27-20)19-3-1-2-4-19)30-23(29-21)28-18-11-9-17(25)10-12-18/h5-8,14,17-19H,1-4,9-13,25H2,(H2,26,28,29,30)
InChIKeyASTVJGYXPMDUSA-UHFFFAOYSA-N
MW484.45 g/mol
LogP5.00
Rot. Bonds6

About 2-N-(4-aminocyclohexyl)-6-N-[(4-bromophenyl)methyl]-9-cyclopentylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-[(4-bromophenyl)methyl]-9-cyclopentylpurine-2,6-diamine (PubChem CID 73349045) has the molecular formula C23H30BrN7 and a molecular weight of 484.45 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[(4-bromophenyl)methyl]-9-cyclopentylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[(4-bromophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
PubChem CID73349045
Molecular FormulaC23H30BrN7
Molecular Weight484.45 g/mol
Exact Mass483.17
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[(4-bromophenyl)methyl]-9-cyclopentylpurine-2,6-diamine
SMILESNC1CCC(Nc2nc(NCc3ccc(Br)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C23H30BrN7/c24-16-7-5-15(6-8-16)13-26-21-20-22(31(14-27-20)19-3-1-2-4-19)30-23(29-21)28-18-11-9-17(25)10-12-18/h5-8,14,17-19H,1-4,9-13,25H2,(H2,26,28,29,30)
InChIKeyASTVJGYXPMDUSA-UHFFFAOYSA-N
XLogP5.00
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(4-bromophenyl)methyl]-9-cyclopentylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(4-bromophenyl)methyl]-9-cyclopentylpurine-2,6-diamine (CID 73349045) is 2-N-(4-aminocyclohexyl)-6-N-[(4-bromophenyl)methyl]-9-cyclopentylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[(4-bromophenyl)methyl]-9-cyclopentylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[(4-bromophenyl)methyl]-9-cyclopentylpurine-2,6-diamine is NC1CCC(Nc2nc(NCc3ccc(Br)cc3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[(4-bromophenyl)methyl]-9-cyclopentylpurine-2,6-diamine?
The InChIKey is ASTVJGYXPMDUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN7/c24-16-7-5-15(6-8-16)13-26-21-20-22(31(14-27-20)19-3-1-2-4-19)30-23(29-21)28-18-11-9-17(25)10-12-18/h5-8,14,17-19H,1-4,9-13,25H2,(H2,26,28,29,30).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[(4-bromophenyl)methyl]-9-cyclopentylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[(4-bromophenyl)methyl]-9-cyclopentylpurine-2,6-diamine has a molecular weight of 484.45 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[(4-bromophenyl)methyl]-9-cyclopentylpurine-2,6-diamine is sourced from PubChem (CID 73349045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).