9-benzyl-2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-N-pentan-3-ylpurin-6-amine

C26H33N5 — CID 143121119

IUPAC9-benzyl-2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-N-pentan-3-ylpurin-6-amine
SMILESCCC(CC)Nc1nc(C#CC2CCC[C@@H](C)C2)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C26H33N5/c1-4-22(5-2)28-25-24-26(31(18-27-24)17-21-11-7-6-8-12-21)30-23(29-25)15-14-20-13-9-10-19(3)16-20/h6-8,11-12,18-20,22H,4-5,9-10,13,16-17H2,1-3H3,(H,28,29,30)/t19-,20?/m1/s1
InChIKeyKOSUGRZFXWVUMR-FIWHBWSRSA-N
MW415.59 g/mol
LogP5.65
Rot. Bonds6

About 9-benzyl-2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-N-pentan-3-ylpurin-6-amine

9-benzyl-2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-N-pentan-3-ylpurin-6-amine (PubChem CID 143121119) has the molecular formula C26H33N5 and a molecular weight of 415.59 g/mol. Its IUPAC name is 9-benzyl-2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-N-pentan-3-ylpurin-6-amine.

Molecular Properties

Compound Name9-benzyl-2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-N-pentan-3-ylpurin-6-amine
PubChem CID143121119
Molecular FormulaC26H33N5
Molecular Weight415.59 g/mol
Exact Mass415.27
IUPAC Name9-benzyl-2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-N-pentan-3-ylpurin-6-amine
SMILESCCC(CC)Nc1nc(C#CC2CCC[C@@H](C)C2)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C26H33N5/c1-4-22(5-2)28-25-24-26(31(18-27-24)17-21-11-7-6-8-12-21)30-23(29-25)15-14-20-13-9-10-19(3)16-20/h6-8,11-12,18-20,22H,4-5,9-10,13,16-17H2,1-3H3,(H,28,29,30)/t19-,20?/m1/s1
InChIKeyKOSUGRZFXWVUMR-FIWHBWSRSA-N
XLogP5.65
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.59
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-9-[(4-nitrophenyl)methyl]-N-pentan-3-ylpurin-6-amine
CID 143121098
trans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 11561054
trans-(1S,3R)-3-methyl-1-[2-[9-(2-methylpropyl)-6-(pentan-3-ylamino)purin-2-yl]ethynyl]cyclohexan-1-ol
CID 21097931
1-[2-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 68892296
(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]butan-1-ol
CID 122194291
9-benzyl-2-N-butan-2-ylpurine-2,6-diamine
CID 18332812
9-benzyl-N-cyclopropylpurin-6-amine
CID 14022446
9-benzyl-2-chloro-N-phenylpurin-6-amine;hydrochloride
CID 127258073
(9-benzyl-2-cyclohexylpurin-6-yl)-methylazanium chloride
CID 10882854
6-(benzylamino)-9-cyclopentylpurine-2-carbonitrile
CID 24778185
9-benzyl-N-(piperidin-1-ylmethyl)purin-6-amine
CID 71333200
6,9-dibenzyl-2-chloropurine
CID 11759453

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-N-pentan-3-ylpurin-6-amine?
The IUPAC name of 9-benzyl-2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-N-pentan-3-ylpurin-6-amine (CID 143121119) is 9-benzyl-2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-N-pentan-3-ylpurin-6-amine.
What is the SMILES notation for 9-benzyl-2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-N-pentan-3-ylpurin-6-amine?
The canonical SMILES for 9-benzyl-2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-N-pentan-3-ylpurin-6-amine is CCC(CC)Nc1nc(C#CC2CCC[C@@H](C)C2)nc2c1ncn2Cc1ccccc1.
What is the InChIKey of 9-benzyl-2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-N-pentan-3-ylpurin-6-amine?
The InChIKey is KOSUGRZFXWVUMR-FIWHBWSRSA-N. The full InChI is InChI=1S/C26H33N5/c1-4-22(5-2)28-25-24-26(31(18-27-24)17-21-11-7-6-8-12-21)30-23(29-25)15-14-20-13-9-10-19(3)16-20/h6-8,11-12,18-20,22H,4-5,9-10,13,16-17H2,1-3H3,(H,28,29,30)/t19-,20?/m1/s1.
What are the key properties of 9-benzyl-2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-N-pentan-3-ylpurin-6-amine?
9-benzyl-2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-N-pentan-3-ylpurin-6-amine has a molecular weight of 415.59 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-N-pentan-3-ylpurin-6-amine is sourced from PubChem (CID 143121119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).