2-(methoxymethyl)-9-methyl-7-[(3S)-3-(4-methylphenoxy)pyrrolidine-1-carbonyl]-8H-purine-8-carbaldehyde

C21H25N5O4 — CID 174782756

IUPAC2-(methoxymethyl)-9-methyl-7-[(3S)-3-(4-methylphenoxy)pyrrolidine-1-carbonyl]-8H-purine-8-carbaldehyde
SMILESCOCc1ncc2c(n1)N(C)C(C=O)N2C(=O)N1CC[C@H](Oc2ccc(C)cc2)C1
InChIInChI=1S/C21H25N5O4/c1-14-4-6-15(7-5-14)30-16-8-9-25(11-16)21(28)26-17-10-22-18(13-29-3)23-20(17)24(2)19(26)12-27/h4-7,10,12,16,19H,8-9,11,13H2,1-3H3/t16-,19?/m0/s1
InChIKeyJLOIELWCNUCHEP-UCFFOFKASA-N
MW411.46 g/mol
LogP1.99
Rot. Bonds5

About 2-(methoxymethyl)-9-methyl-7-[(3S)-3-(4-methylphenoxy)pyrrolidine-1-carbonyl]-8H-purine-8-carbaldehyde

2-(methoxymethyl)-9-methyl-7-[(3S)-3-(4-methylphenoxy)pyrrolidine-1-carbonyl]-8H-purine-8-carbaldehyde (PubChem CID 174782756) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-(methoxymethyl)-9-methyl-7-[(3S)-3-(4-methylphenoxy)pyrrolidine-1-carbonyl]-8H-purine-8-carbaldehyde.

Molecular Properties

Compound Name2-(methoxymethyl)-9-methyl-7-[(3S)-3-(4-methylphenoxy)pyrrolidine-1-carbonyl]-8H-purine-8-carbaldehyde
PubChem CID174782756
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name2-(methoxymethyl)-9-methyl-7-[(3S)-3-(4-methylphenoxy)pyrrolidine-1-carbonyl]-8H-purine-8-carbaldehyde
SMILESCOCc1ncc2c(n1)N(C)C(C=O)N2C(=O)N1CC[C@H](Oc2ccc(C)cc2)C1
InChIInChI=1S/C21H25N5O4/c1-14-4-6-15(7-5-14)30-16-8-9-25(11-16)21(28)26-17-10-22-18(13-29-3)23-20(17)24(2)19(26)12-27/h4-7,10,12,16,19H,8-9,11,13H2,1-3H3/t16-,19?/m0/s1
InChIKeyJLOIELWCNUCHEP-UCFFOFKASA-N
XLogP1.99
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(methoxymethyl)-9-methyl-7-[(3S)-3-(3-methylphenoxy)pyrrolidine-1-carbonyl]-8H-purine-8-carbaldehyde
CID 174782857
2-(methoxymethyl)-9-methyl-7-[3-[4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-8H-purine-8-carbaldehyde
CID 175274119
2-[(2,6-difluorophenyl)methyl]-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde
CID 174782793
1-[3-(4-methylphenoxy)azetidin-1-yl]prop-2-en-1-one
CID 170199428
2-(4-methoxyphenyl)-1-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]ethanone
CID 129416498
3-(4-methylphenoxy)piperidine-1-carboxylic acid
CID 175309673
1-(3-methoxypyrrolidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 108730604
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
(4-methoxypiperidin-1-yl)-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
CID 56810579
2,2-dimethyl-1-[4-(4-methylphenoxy)piperidin-1-yl]propan-1-one
CID 90245405
methyl 3-phenoxypyrrolidine-1-carboxylate
CID 58171478
(5-ethanimidoyl-2-pyridinyl)-[4-(4-methylphenoxy)piperidin-1-yl]methanone
CID 123261911

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-9-methyl-7-[(3S)-3-(4-methylphenoxy)pyrrolidine-1-carbonyl]-8H-purine-8-carbaldehyde?
The IUPAC name of 2-(methoxymethyl)-9-methyl-7-[(3S)-3-(4-methylphenoxy)pyrrolidine-1-carbonyl]-8H-purine-8-carbaldehyde (CID 174782756) is 2-(methoxymethyl)-9-methyl-7-[(3S)-3-(4-methylphenoxy)pyrrolidine-1-carbonyl]-8H-purine-8-carbaldehyde.
What is the SMILES notation for 2-(methoxymethyl)-9-methyl-7-[(3S)-3-(4-methylphenoxy)pyrrolidine-1-carbonyl]-8H-purine-8-carbaldehyde?
The canonical SMILES for 2-(methoxymethyl)-9-methyl-7-[(3S)-3-(4-methylphenoxy)pyrrolidine-1-carbonyl]-8H-purine-8-carbaldehyde is COCc1ncc2c(n1)N(C)C(C=O)N2C(=O)N1CC[C@H](Oc2ccc(C)cc2)C1.
What is the InChIKey of 2-(methoxymethyl)-9-methyl-7-[(3S)-3-(4-methylphenoxy)pyrrolidine-1-carbonyl]-8H-purine-8-carbaldehyde?
The InChIKey is JLOIELWCNUCHEP-UCFFOFKASA-N. The full InChI is InChI=1S/C21H25N5O4/c1-14-4-6-15(7-5-14)30-16-8-9-25(11-16)21(28)26-17-10-22-18(13-29-3)23-20(17)24(2)19(26)12-27/h4-7,10,12,16,19H,8-9,11,13H2,1-3H3/t16-,19?/m0/s1.
What are the key properties of 2-(methoxymethyl)-9-methyl-7-[(3S)-3-(4-methylphenoxy)pyrrolidine-1-carbonyl]-8H-purine-8-carbaldehyde?
2-(methoxymethyl)-9-methyl-7-[(3S)-3-(4-methylphenoxy)pyrrolidine-1-carbonyl]-8H-purine-8-carbaldehyde has a molecular weight of 411.46 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-9-methyl-7-[(3S)-3-(4-methylphenoxy)pyrrolidine-1-carbonyl]-8H-purine-8-carbaldehyde is sourced from PubChem (CID 174782756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).