6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-9-[(3S)-piperidin-3-yl]purine-2,6-diamine

C26H31N7O2 — CID 118420711

IUPAC6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-9-[(3S)-piperidin-3-yl]purine-2,6-diamine
SMILESCOCCOc1cccc(Nc2nc(NCc3ccccc3)c3ncn([C@H]4CCCNC4)c3n2)c1
InChIInChI=1S/C26H31N7O2/c1-34-13-14-35-22-11-5-9-20(15-22)30-26-31-24(28-16-19-7-3-2-4-8-19)23-25(32-26)33(18-29-23)21-10-6-12-27-17-21/h2-5,7-9,11,15,18,21,27H,6,10,12-14,16-17H2,1H3,(H2,28,30,31,32)/t21-/m0/s1
InChIKeyIJMVTXWCGSIYGR-NRFANRHFSA-N
MW473.58 g/mol
LogP4.13
Rot. Bonds10

About 6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-9-[(3S)-piperidin-3-yl]purine-2,6-diamine

6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-9-[(3S)-piperidin-3-yl]purine-2,6-diamine (PubChem CID 118420711) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-9-[(3S)-piperidin-3-yl]purine-2,6-diamine.

Molecular Properties

Compound Name6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-9-[(3S)-piperidin-3-yl]purine-2,6-diamine
PubChem CID118420711
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-9-[(3S)-piperidin-3-yl]purine-2,6-diamine
SMILESCOCCOc1cccc(Nc2nc(NCc3ccccc3)c3ncn([C@H]4CCCNC4)c3n2)c1
InChIInChI=1S/C26H31N7O2/c1-34-13-14-35-22-11-5-9-20(15-22)30-26-31-24(28-16-19-7-3-2-4-8-19)23-25(32-26)33(18-29-23)21-10-6-12-27-17-21/h2-5,7-9,11,15,18,21,27H,6,10,12-14,16-17H2,1H3,(H2,28,30,31,32)/t21-/m0/s1
InChIKeyIJMVTXWCGSIYGR-NRFANRHFSA-N
XLogP4.13
TPSA98.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-9-[(3S)-piperidin-3-yl]purine-2,6-diamine with MolForge

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Related Compounds

tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate
CID 118420742
1-[3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 123752817
(E)-1-[(3S)-3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 118420598
6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine
CID 118426241
1-[(3S)-3-[6-(benzylamino)-2-[3-fluoro-4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 118421149
9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine
CID 11762052
6-N-benzyl-9-cyclohexyl-2-N-pyrazin-2-ylpurine-2,6-diamine
CID 117093752
6-N-benzyl-2-N-cyclohexyl-9-cyclopentylpurine-2,6-diamine
CID 59552324
2-N-(4-phenoxyphenyl)-9-piperidin-3-ylpurine-2,6-diamine
CID 123712291
tert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate
CID 118420794
N-benzyl-9-cyclopentyl-2-iodopurin-6-amine
CID 6538908
N-benzyl-9-cyclopentyl-2-fluoropurin-6-amine
CID 118671240

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-9-[(3S)-piperidin-3-yl]purine-2,6-diamine?
The IUPAC name of 6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-9-[(3S)-piperidin-3-yl]purine-2,6-diamine (CID 118420711) is 6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-9-[(3S)-piperidin-3-yl]purine-2,6-diamine.
What is the SMILES notation for 6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-9-[(3S)-piperidin-3-yl]purine-2,6-diamine?
The canonical SMILES for 6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-9-[(3S)-piperidin-3-yl]purine-2,6-diamine is COCCOc1cccc(Nc2nc(NCc3ccccc3)c3ncn([C@H]4CCCNC4)c3n2)c1.
What is the InChIKey of 6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-9-[(3S)-piperidin-3-yl]purine-2,6-diamine?
The InChIKey is IJMVTXWCGSIYGR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-34-13-14-35-22-11-5-9-20(15-22)30-26-31-24(28-16-19-7-3-2-4-8-19)23-25(32-26)33(18-29-23)21-10-6-12-27-17-21/h2-5,7-9,11,15,18,21,27H,6,10,12-14,16-17H2,1H3,(H2,28,30,31,32)/t21-/m0/s1.
What are the key properties of 6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-9-[(3S)-piperidin-3-yl]purine-2,6-diamine?
6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-9-[(3S)-piperidin-3-yl]purine-2,6-diamine has a molecular weight of 473.58 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-9-[(3S)-piperidin-3-yl]purine-2,6-diamine is sourced from PubChem (CID 118420711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).