2-(methoxymethyl)-9-methyl-7-[3-[4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-8H-purine-8-carbaldehyde

C20H20F3N5O4 — CID 175274119

IUPAC2-(methoxymethyl)-9-methyl-7-[3-[4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-8H-purine-8-carbaldehyde
SMILESCOCc1ncc2c(n1)N(C)C(C=O)N2C(=O)N1CC(c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C20H20F3N5O4/c1-26-17(10-29)28(15-7-24-16(11-31-2)25-18(15)26)19(30)27-8-13(9-27)12-3-5-14(6-4-12)32-20(21,22)23/h3-7,10,13,17H,8-9,11H2,1-2H3
InChIKeyVJPFEQRHEZGKJF-UHFFFAOYSA-N
MW451.41 g/mol
LogP2.52
Rot. Bonds5

About 2-(methoxymethyl)-9-methyl-7-[3-[4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-8H-purine-8-carbaldehyde

2-(methoxymethyl)-9-methyl-7-[3-[4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-8H-purine-8-carbaldehyde (PubChem CID 175274119) has the molecular formula C20H20F3N5O4 and a molecular weight of 451.41 g/mol. Its IUPAC name is 2-(methoxymethyl)-9-methyl-7-[3-[4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-8H-purine-8-carbaldehyde.

Molecular Properties

Compound Name2-(methoxymethyl)-9-methyl-7-[3-[4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-8H-purine-8-carbaldehyde
PubChem CID175274119
Molecular FormulaC20H20F3N5O4
Molecular Weight451.41 g/mol
Exact Mass451.15
IUPAC Name2-(methoxymethyl)-9-methyl-7-[3-[4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-8H-purine-8-carbaldehyde
SMILESCOCc1ncc2c(n1)N(C)C(C=O)N2C(=O)N1CC(c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C20H20F3N5O4/c1-26-17(10-29)28(15-7-24-16(11-31-2)25-18(15)26)19(30)27-8-13(9-27)12-3-5-14(6-4-12)32-20(21,22)23/h3-7,10,13,17H,8-9,11H2,1-2H3
InChIKeyVJPFEQRHEZGKJF-UHFFFAOYSA-N
XLogP2.52
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 52.52
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-(4-methylphenoxy)pyrrolidine-1-carbonyl]-8H-purine-8-carbaldehyde
CID 174782756
2-[(2,6-difluorophenyl)methyl]-9-methyl-7-(pyrrolidine-1-carbonyl)-8H-purine-8-carbaldehyde
CID 174782793
[3-[5-(methoxymethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 141241481
(3-hydroxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 141241403
[5-(methoxymethyl)-2-methyl-1,2,4-triazol-3-yl]-[3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 167791393
morpholin-4-yl-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 58002278
1-[3-[1-(methoxymethyl)imidazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 174621638
[3-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002723
methyl N-ethenyl-1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboximidate
CID 143810918
[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 141382635
(3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 58002213
5,8-diethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]-7H-pteridin-6-one;methane
CID 159013776

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-9-methyl-7-[3-[4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-8H-purine-8-carbaldehyde?
The IUPAC name of 2-(methoxymethyl)-9-methyl-7-[3-[4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-8H-purine-8-carbaldehyde (CID 175274119) is 2-(methoxymethyl)-9-methyl-7-[3-[4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-8H-purine-8-carbaldehyde.
What is the SMILES notation for 2-(methoxymethyl)-9-methyl-7-[3-[4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-8H-purine-8-carbaldehyde?
The canonical SMILES for 2-(methoxymethyl)-9-methyl-7-[3-[4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-8H-purine-8-carbaldehyde is COCc1ncc2c(n1)N(C)C(C=O)N2C(=O)N1CC(c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 2-(methoxymethyl)-9-methyl-7-[3-[4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-8H-purine-8-carbaldehyde?
The InChIKey is VJPFEQRHEZGKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O4/c1-26-17(10-29)28(15-7-24-16(11-31-2)25-18(15)26)19(30)27-8-13(9-27)12-3-5-14(6-4-12)32-20(21,22)23/h3-7,10,13,17H,8-9,11H2,1-2H3.
What are the key properties of 2-(methoxymethyl)-9-methyl-7-[3-[4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-8H-purine-8-carbaldehyde?
2-(methoxymethyl)-9-methyl-7-[3-[4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-8H-purine-8-carbaldehyde has a molecular weight of 451.41 g/mol, XLogP of 2.52, 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-[3-[4-(trifluoromethoxy)phenyl]azetidine-1-carbonyl]-8H-purine-8-carbaldehyde is sourced from PubChem (CID 175274119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).