2-[(3-fluorophenyl)methyl]-7-methyl-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde

C19H20FN5O2 — CID 175295132

IUPAC2-[(3-fluorophenyl)methyl]-7-methyl-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde
SMILESCN1c2cnc(Cc3cccc(F)c3)nc2N(C(=O)N2CCCC2)C1C=O
InChIInChI=1S/C19H20FN5O2/c1-23-15-11-21-16(10-13-5-4-6-14(20)9-13)22-18(15)25(17(23)12-26)19(27)24-7-2-3-8-24/h4-6,9,11-12,17H,2-3,7-8,10H2,1H3
InChIKeyXLCQCATUFGVBKT-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.20
Rot. Bonds3

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

2-[(3-fluorophenyl)methyl]-7-methyl-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde (PubChem CID 175295132) has the molecular formula C19H20FN5O2 and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-7-methyl-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-7-methyl-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde
PubChem CID175295132
Molecular FormulaC19H20FN5O2
Molecular Weight369.40 g/mol
Exact Mass369.16
IUPAC Name2-[(3-fluorophenyl)methyl]-7-methyl-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde
SMILESCN1c2cnc(Cc3cccc(F)c3)nc2N(C(=O)N2CCCC2)C1C=O
InChIInChI=1S/C19H20FN5O2/c1-23-15-11-21-16(10-13-5-4-6-14(20)9-13)22-18(15)25(17(23)12-26)19(27)24-7-2-3-8-24/h4-6,9,11-12,17H,2-3,7-8,10H2,1H3
InChIKeyXLCQCATUFGVBKT-UHFFFAOYSA-N
XLogP2.20
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3-fluorophenyl)methyl]-7-methyl-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,6-difluorophenyl)methyl]-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde
CID 174782793
2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 117154818
2-[(3-fluorophenyl)methyl]-4,6-dimethylpyrimidine-5-carboxylic acid
CID 62746115
2-(methoxymethyl)-9-methyl-7-[3-[4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-8H-purine-8-carbaldehyde
CID 175274119
1-[(3R)-3-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 100688666
[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 139007230
1-[[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122074687
1-[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenylethanone
CID 42785781
2-(methoxymethyl)-9-methyl-7-[(3S)-3-(4-methylphenoxy)pyrrolidine-1-carbonyl]-8H-purine-8-carbaldehyde
CID 174782756
(3-bromophenyl)-[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46126676
2-[(3-fluorophenyl)methyl]-5-iodo-N-methylpyrimidin-4-amine
CID 66304332
3-[(3-fluorophenyl)methyl]-1-methylpyrazole-5-carboxylic acid
CID 115093000

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-7-methyl-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-7-methyl-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde (CID 175295132) is 2-[(3-fluorophenyl)methyl]-7-methyl-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-7-methyl-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-7-methyl-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde is CN1c2cnc(Cc3cccc(F)c3)nc2N(C(=O)N2CCCC2)C1C=O.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-7-methyl-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde?
The InChIKey is XLCQCATUFGVBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2/c1-23-15-11-21-16(10-13-5-4-6-14(20)9-13)22-18(15)25(17(23)12-26)19(27)24-7-2-3-8-24/h4-6,9,11-12,17H,2-3,7-8,10H2,1H3.
What are the key properties of 2-[(3-fluorophenyl)methyl]-7-methyl-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde?
2-[(3-fluorophenyl)methyl]-7-methyl-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde has a molecular weight of 369.40 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-7-methyl-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde is sourced from PubChem (CID 175295132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).