6-(cyclohexylamino)-8-(3-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2-carbaldehyde

C27H29N5O — CID 134467606

IUPAC6-(cyclohexylamino)-8-(3-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2-carbaldehyde
SMILESCc1ccc(Cn2c(-c3cccc(C)c3)nc3nc(C=O)nc(NC4CCCCC4)c32)cc1
InChIInChI=1S/C27H29N5O/c1-18-11-13-20(14-12-18)16-32-24-25(28-22-9-4-3-5-10-22)29-23(17-33)30-26(24)31-27(32)21-8-6-7-19(2)15-21/h6-8,11-15,17,22H,3-5,9-10,16H2,1-2H3,(H,28,29,30)
InChIKeyOYFBXZPJNRPJKC-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.72
Rot. Bonds6

About 6-(cyclohexylamino)-8-(3-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2-carbaldehyde

6-(cyclohexylamino)-8-(3-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2-carbaldehyde (PubChem CID 134467606) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 6-(cyclohexylamino)-8-(3-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2-carbaldehyde.

Molecular Properties

Compound Name6-(cyclohexylamino)-8-(3-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2-carbaldehyde
PubChem CID134467606
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name6-(cyclohexylamino)-8-(3-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2-carbaldehyde
SMILESCc1ccc(Cn2c(-c3cccc(C)c3)nc3nc(C=O)nc(NC4CCCCC4)c32)cc1
InChIInChI=1S/C27H29N5O/c1-18-11-13-20(14-12-18)16-32-24-25(28-22-9-4-3-5-10-22)29-23(17-33)30-26(24)31-27(32)21-8-6-7-19(2)15-21/h6-8,11-15,17,22H,3-5,9-10,16H2,1-2H3,(H,28,29,30)
InChIKeyOYFBXZPJNRPJKC-UHFFFAOYSA-N
XLogP5.72
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexylamino)-8-(3-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2-carbaldehyde?
The IUPAC name of 6-(cyclohexylamino)-8-(3-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2-carbaldehyde (CID 134467606) is 6-(cyclohexylamino)-8-(3-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2-carbaldehyde.
What is the SMILES notation for 6-(cyclohexylamino)-8-(3-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2-carbaldehyde?
The canonical SMILES for 6-(cyclohexylamino)-8-(3-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2-carbaldehyde is Cc1ccc(Cn2c(-c3cccc(C)c3)nc3nc(C=O)nc(NC4CCCCC4)c32)cc1.
What is the InChIKey of 6-(cyclohexylamino)-8-(3-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2-carbaldehyde?
The InChIKey is OYFBXZPJNRPJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-18-11-13-20(14-12-18)16-32-24-25(28-22-9-4-3-5-10-22)29-23(17-33)30-26(24)31-27(32)21-8-6-7-19(2)15-21/h6-8,11-15,17,22H,3-5,9-10,16H2,1-2H3,(H,28,29,30).
What are the key properties of 6-(cyclohexylamino)-8-(3-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2-carbaldehyde?
6-(cyclohexylamino)-8-(3-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2-carbaldehyde has a molecular weight of 439.56 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylamino)-8-(3-methylphenyl)-7-[(4-methylphenyl)methyl]purine-2-carbaldehyde is sourced from PubChem (CID 134467606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).