N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-9-(2-methylsulfanylethoxymethyl)purin-6-amine

C21H18F3N5OS — CID 163854384

IUPACN-(2,6-difluorophenyl)-2-(2-fluorophenyl)-9-(2-methylsulfanylethoxymethyl)purin-6-amine
SMILESCSCCOCn1cnc2c(Nc3c(F)cccc3F)nc(-c3ccccc3F)nc21
InChIInChI=1S/C21H18F3N5OS/c1-31-10-9-30-12-29-11-25-18-20(26-17-15(23)7-4-8-16(17)24)27-19(28-21(18)29)13-5-2-3-6-14(13)22/h2-8,11H,9-10,12H2,1H3,(H,26,27,28)
InChIKeyOXBQYEUYQJNQGI-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.99
Rot. Bonds8

About N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-9-(2-methylsulfanylethoxymethyl)purin-6-amine

N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-9-(2-methylsulfanylethoxymethyl)purin-6-amine (PubChem CID 163854384) has the molecular formula C21H18F3N5OS and a molecular weight of 445.47 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-9-(2-methylsulfanylethoxymethyl)purin-6-amine.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-(2-fluorophenyl)-9-(2-methylsulfanylethoxymethyl)purin-6-amine
PubChem CID163854384
Molecular FormulaC21H18F3N5OS
Molecular Weight445.47 g/mol
Exact Mass445.12
IUPAC NameN-(2,6-difluorophenyl)-2-(2-fluorophenyl)-9-(2-methylsulfanylethoxymethyl)purin-6-amine
SMILESCSCCOCn1cnc2c(Nc3c(F)cccc3F)nc(-c3ccccc3F)nc21
InChIInChI=1S/C21H18F3N5OS/c1-31-10-9-30-12-29-11-25-18-20(26-17-15(23)7-4-8-16(17)24)27-19(28-21(18)29)13-5-2-3-6-14(13)22/h2-8,11H,9-10,12H2,1H3,(H,26,27,28)
InChIKeyOXBQYEUYQJNQGI-UHFFFAOYSA-N
XLogP4.99
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-benzylamino-9-(2-tetrahydropyranyl)-9H-purine
CID 16834
2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-purin-6-amine
CID 16744441
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(3-methoxypropyl)amine
CID 24746385
4-(2-(4-Fluorophenyl)-7-{[(2-methoxyethyl)methylamino] methyl}imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-ylamine
CID 24887881
6-{[(4-fluorophenyl)methyl]amino}-9-(4-hydroxybutyl)-9H-purine-2-carbonitrile
CID 24776563
9-benzyl-6-{[(4-fluorophenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24776564
9-butyl-6-{[(4-fluorophenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24778323
N6-[(4-Amino)-phenyl]-9-benzyl-2-phenyladenine
CID 25104892
N,5,12-trimethyl-4-phenyl-3,5,7,10,12-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1,3,6,8,10-pentaen-8-amine
CID 25263283
2-amino-N-benzyl-6-phenylpurine-9-carboxamide
CID 44449523
2-(cyclopentyloxy)-9-(2,6-difluorobenzyl)-N-methyl-9H-purin-6-amine
CID 155803649
2,6,9-Trisubstituted purine deriv. 11
CID 6538916

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-9-(2-methylsulfanylethoxymethyl)purin-6-amine?
The IUPAC name of N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-9-(2-methylsulfanylethoxymethyl)purin-6-amine (CID 163854384) is N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-9-(2-methylsulfanylethoxymethyl)purin-6-amine.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-9-(2-methylsulfanylethoxymethyl)purin-6-amine?
The canonical SMILES for N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-9-(2-methylsulfanylethoxymethyl)purin-6-amine is CSCCOCn1cnc2c(Nc3c(F)cccc3F)nc(-c3ccccc3F)nc21.
What is the InChIKey of N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-9-(2-methylsulfanylethoxymethyl)purin-6-amine?
The InChIKey is OXBQYEUYQJNQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5OS/c1-31-10-9-30-12-29-11-25-18-20(26-17-15(23)7-4-8-16(17)24)27-19(28-21(18)29)13-5-2-3-6-14(13)22/h2-8,11H,9-10,12H2,1H3,(H,26,27,28).
What are the key properties of N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-9-(2-methylsulfanylethoxymethyl)purin-6-amine?
N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-9-(2-methylsulfanylethoxymethyl)purin-6-amine has a molecular weight of 445.47 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-(2-fluorophenyl)-9-(2-methylsulfanylethoxymethyl)purin-6-amine is sourced from PubChem (CID 163854384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).