2-[(2,6-difluorophenyl)methyl]-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde

C19H19F2N5O2 — CID 174782793

IUPAC2-[(2,6-difluorophenyl)methyl]-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde
SMILESCN1c2nc(Cc3c(F)cccc3F)ncc2N(C(=O)N2CCCC2)C1C=O
InChIInChI=1S/C19H19F2N5O2/c1-24-17(11-27)26(19(28)25-7-2-3-8-25)15-10-22-16(23-18(15)24)9-12-13(20)5-4-6-14(12)21/h4-6,10-11,17H,2-3,7-9H2,1H3
InChIKeyRRMZEIWHPFWUKY-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.34
Rot. Bonds3

About 2-[(2,6-difluorophenyl)methyl]-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde

2-[(2,6-difluorophenyl)methyl]-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde (PubChem CID 174782793) has the molecular formula C19H19F2N5O2 and a molecular weight of 387.39 g/mol. Its IUPAC name is 2-[(2,6-difluorophenyl)methyl]-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde.

Molecular Properties

Compound Name2-[(2,6-difluorophenyl)methyl]-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde
PubChem CID174782793
Molecular FormulaC19H19F2N5O2
Molecular Weight387.39 g/mol
Exact Mass387.15
IUPAC Name2-[(2,6-difluorophenyl)methyl]-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde
SMILESCN1c2nc(Cc3c(F)cccc3F)ncc2N(C(=O)N2CCCC2)C1C=O
InChIInChI=1S/C19H19F2N5O2/c1-24-17(11-27)26(19(28)25-7-2-3-8-25)15-10-22-16(23-18(15)24)9-12-13(20)5-4-6-14(12)21/h4-6,10-11,17H,2-3,7-9H2,1H3
InChIKeyRRMZEIWHPFWUKY-UHFFFAOYSA-N
XLogP2.34
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluorophenyl)methyl]-7-methyl-9-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde
CID 175295132
7-[3-(2-fluorophenoxy)azetidine-1-carbonyl]-2-(methoxymethyl)-9-methyl-8H-purine-8-carbaldehyde
CID 174667794
2-(methoxymethyl)-9-methyl-7-[3-[4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-8H-purine-8-carbaldehyde
CID 175274119
2-(methoxymethyl)-9-methyl-7-[(3S)-3-(4-methylphenoxy)pyrrolidine-1-carbonyl]-8H-purine-8-carbaldehyde
CID 174782756
2-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid
CID 63022823
2-(2-chloro-6-fluorophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119493667
2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydroquinazolin-5-amine
CID 63023527
[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 25299156
[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 56874856
1-[3-[3-fluoro-2-(pyridin-3-ylmethyl)phenoxy]piperidin-1-yl]ethanone
CID 91492571
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 19473143
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluorophenyl)methyl]-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde?
The IUPAC name of 2-[(2,6-difluorophenyl)methyl]-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde (CID 174782793) is 2-[(2,6-difluorophenyl)methyl]-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde.
What is the SMILES notation for 2-[(2,6-difluorophenyl)methyl]-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde?
The canonical SMILES for 2-[(2,6-difluorophenyl)methyl]-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde is CN1c2nc(Cc3c(F)cccc3F)ncc2N(C(=O)N2CCCC2)C1C=O.
What is the InChIKey of 2-[(2,6-difluorophenyl)methyl]-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde?
The InChIKey is RRMZEIWHPFWUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2/c1-24-17(11-27)26(19(28)25-7-2-3-8-25)15-10-22-16(23-18(15)24)9-12-13(20)5-4-6-14(12)21/h4-6,10-11,17H,2-3,7-9H2,1H3.
What are the key properties of 2-[(2,6-difluorophenyl)methyl]-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde?
2-[(2,6-difluorophenyl)methyl]-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde has a molecular weight of 387.39 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluorophenyl)methyl]-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde is sourced from PubChem (CID 174782793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).