2-(3-aminophenyl)-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde

C18H20N6O2 — CID 174782783

IUPAC2-(3-aminophenyl)-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde
SMILESCN1c2nc(-c3cccc(N)c3)ncc2N(C(=O)N2CCCC2)C1C=O
InChIInChI=1S/C18H20N6O2/c1-22-15(11-25)24(18(26)23-7-2-3-8-23)14-10-20-16(21-17(14)22)12-5-4-6-13(19)9-12/h4-6,9-11,15H,2-3,7-8,19H2,1H3
InChIKeyBVGNACYRMDHXRE-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.72
Rot. Bonds2

About 2-(3-aminophenyl)-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde

2-(3-aminophenyl)-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde (PubChem CID 174782783) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-(3-aminophenyl)-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde.

Molecular Properties

Compound Name2-(3-aminophenyl)-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde
PubChem CID174782783
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name2-(3-aminophenyl)-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde
SMILESCN1c2nc(-c3cccc(N)c3)ncc2N(C(=O)N2CCCC2)C1C=O
InChIInChI=1S/C18H20N6O2/c1-22-15(11-25)24(18(26)23-7-2-3-8-23)14-10-20-16(21-17(14)22)12-5-4-6-13(19)9-12/h4-6,9-11,15H,2-3,7-8,19H2,1H3
InChIKeyBVGNACYRMDHXRE-UHFFFAOYSA-N
XLogP1.72
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde?
The IUPAC name of 2-(3-aminophenyl)-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde (CID 174782783) is 2-(3-aminophenyl)-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde.
What is the SMILES notation for 2-(3-aminophenyl)-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde?
The canonical SMILES for 2-(3-aminophenyl)-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde is CN1c2nc(-c3cccc(N)c3)ncc2N(C(=O)N2CCCC2)C1C=O.
What is the InChIKey of 2-(3-aminophenyl)-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde?
The InChIKey is BVGNACYRMDHXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-22-15(11-25)24(18(26)23-7-2-3-8-23)14-10-20-16(21-17(14)22)12-5-4-6-13(19)9-12/h4-6,9-11,15H,2-3,7-8,19H2,1H3.
What are the key properties of 2-(3-aminophenyl)-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde?
2-(3-aminophenyl)-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde has a molecular weight of 352.40 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde is sourced from PubChem (CID 174782783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).