7-methyl-2-[(4-methylphenyl)methyl]-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde

C20H23N5O2 — CID 174782866

IUPAC7-methyl-2-[(4-methylphenyl)methyl]-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde
SMILESCc1ccc(Cc2ncc3c(n2)N(C(=O)N2CCCC2)C(C=O)N3C)cc1
InChIInChI=1S/C20H23N5O2/c1-14-5-7-15(8-6-14)11-17-21-12-16-19(22-17)25(18(13-26)23(16)2)20(27)24-9-3-4-10-24/h5-8,12-13,18H,3-4,9-11H2,1-2H3
InChIKeyGAKZJAOWXIFACZ-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.37
Rot. Bonds3

About 7-methyl-2-[(4-methylphenyl)methyl]-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde

7-methyl-2-[(4-methylphenyl)methyl]-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde (PubChem CID 174782866) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 7-methyl-2-[(4-methylphenyl)methyl]-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde.

Molecular Properties

Compound Name7-methyl-2-[(4-methylphenyl)methyl]-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde
PubChem CID174782866
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name7-methyl-2-[(4-methylphenyl)methyl]-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde
SMILESCc1ccc(Cc2ncc3c(n2)N(C(=O)N2CCCC2)C(C=O)N3C)cc1
InChIInChI=1S/C20H23N5O2/c1-14-5-7-15(8-6-14)11-17-21-12-16-19(22-17)25(18(13-26)23(16)2)20(27)24-9-3-4-10-24/h5-8,12-13,18H,3-4,9-11H2,1-2H3
InChIKeyGAKZJAOWXIFACZ-UHFFFAOYSA-N
XLogP2.37
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-2-[(4-methylphenyl)methyl]-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde?
The IUPAC name of 7-methyl-2-[(4-methylphenyl)methyl]-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde (CID 174782866) is 7-methyl-2-[(4-methylphenyl)methyl]-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde.
What is the SMILES notation for 7-methyl-2-[(4-methylphenyl)methyl]-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde?
The canonical SMILES for 7-methyl-2-[(4-methylphenyl)methyl]-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde is Cc1ccc(Cc2ncc3c(n2)N(C(=O)N2CCCC2)C(C=O)N3C)cc1.
What is the InChIKey of 7-methyl-2-[(4-methylphenyl)methyl]-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde?
The InChIKey is GAKZJAOWXIFACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-14-5-7-15(8-6-14)11-17-21-12-16-19(22-17)25(18(13-26)23(16)2)20(27)24-9-3-4-10-24/h5-8,12-13,18H,3-4,9-11H2,1-2H3.
What are the key properties of 7-methyl-2-[(4-methylphenyl)methyl]-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde?
7-methyl-2-[(4-methylphenyl)methyl]-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde has a molecular weight of 365.44 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[(4-methylphenyl)methyl]-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde is sourced from PubChem (CID 174782866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).