7-[(4-fluorophenyl)methyl]-6-(heptan-4-ylamino)-8-(3-methylphenyl)purine-2-carbaldehyde

C27H30FN5O — CID 144678061

IUPAC7-[(4-fluorophenyl)methyl]-6-(heptan-4-ylamino)-8-(3-methylphenyl)purine-2-carbaldehyde
SMILESCCCC(CCC)Nc1nc(C=O)nc2nc(-c3cccc(C)c3)n(Cc3ccc(F)cc3)c12
InChIInChI=1S/C27H30FN5O/c1-4-7-22(8-5-2)29-25-24-26(31-23(17-34)30-25)32-27(20-10-6-9-18(3)15-20)33(24)16-19-11-13-21(28)14-12-19/h6,9-15,17,22H,4-5,7-8,16H2,1-3H3,(H,29,30,31)
InChIKeySRZACFRWIUXQMC-UHFFFAOYSA-N
MW459.57 g/mol
LogP6.18
Rot. Bonds10

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

7-[(4-fluorophenyl)methyl]-6-(heptan-4-ylamino)-8-(3-methylphenyl)purine-2-carbaldehyde (PubChem CID 144678061) has the molecular formula C27H30FN5O and a molecular weight of 459.57 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-6-(heptan-4-ylamino)-8-(3-methylphenyl)purine-2-carbaldehyde.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-6-(heptan-4-ylamino)-8-(3-methylphenyl)purine-2-carbaldehyde
PubChem CID144678061
Molecular FormulaC27H30FN5O
Molecular Weight459.57 g/mol
Exact Mass459.24
IUPAC Name7-[(4-fluorophenyl)methyl]-6-(heptan-4-ylamino)-8-(3-methylphenyl)purine-2-carbaldehyde
SMILESCCCC(CCC)Nc1nc(C=O)nc2nc(-c3cccc(C)c3)n(Cc3ccc(F)cc3)c12
InChIInChI=1S/C27H30FN5O/c1-4-7-22(8-5-2)29-25-24-26(31-23(17-34)30-25)32-27(20-10-6-9-18(3)15-20)33(24)16-19-11-13-21(28)14-12-19/h6,9-15,17,22H,4-5,7-8,16H2,1-3H3,(H,29,30,31)
InChIKeySRZACFRWIUXQMC-UHFFFAOYSA-N
XLogP6.18
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 56.18
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 7-[(4-fluorophenyl)methyl]-6-(heptan-4-ylamino)-8-(3-methylphenyl)purine-2-carbaldehyde?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-6-(heptan-4-ylamino)-8-(3-methylphenyl)purine-2-carbaldehyde (CID 144678061) is 7-[(4-fluorophenyl)methyl]-6-(heptan-4-ylamino)-8-(3-methylphenyl)purine-2-carbaldehyde.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-6-(heptan-4-ylamino)-8-(3-methylphenyl)purine-2-carbaldehyde?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-6-(heptan-4-ylamino)-8-(3-methylphenyl)purine-2-carbaldehyde is CCCC(CCC)Nc1nc(C=O)nc2nc(-c3cccc(C)c3)n(Cc3ccc(F)cc3)c12.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-6-(heptan-4-ylamino)-8-(3-methylphenyl)purine-2-carbaldehyde?
The InChIKey is SRZACFRWIUXQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O/c1-4-7-22(8-5-2)29-25-24-26(31-23(17-34)30-25)32-27(20-10-6-9-18(3)15-20)33(24)16-19-11-13-21(28)14-12-19/h6,9-15,17,22H,4-5,7-8,16H2,1-3H3,(H,29,30,31).
What are the key properties of 7-[(4-fluorophenyl)methyl]-6-(heptan-4-ylamino)-8-(3-methylphenyl)purine-2-carbaldehyde?
7-[(4-fluorophenyl)methyl]-6-(heptan-4-ylamino)-8-(3-methylphenyl)purine-2-carbaldehyde has a molecular weight of 459.57 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-6-(heptan-4-ylamino)-8-(3-methylphenyl)purine-2-carbaldehyde is sourced from PubChem (CID 144678061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).