8-bromo-N-ethyl-9-phenyl-2-(3-phenylpropylsulfanyl)purin-6-amine

C22H22BrN5S — CID 18440570

IUPAC8-bromo-N-ethyl-9-phenyl-2-(3-phenylpropylsulfanyl)purin-6-amine
SMILESCCNc1nc(SCCCc2ccccc2)nc2c1nc(Br)n2-c1ccccc1
InChIInChI=1S/C22H22BrN5S/c1-2-24-19-18-20(28(21(23)25-18)17-13-7-4-8-14-17)27-22(26-19)29-15-9-12-16-10-5-3-6-11-16/h3-8,10-11,13-14H,2,9,12,15H2,1H3,(H,24,26,27)
InChIKeyYTIPKSHPSVLANG-UHFFFAOYSA-N
MW468.42 g/mol
LogP5.73
Rot. Bonds8

About 8-bromo-N-ethyl-9-phenyl-2-(3-phenylpropylsulfanyl)purin-6-amine

8-bromo-N-ethyl-9-phenyl-2-(3-phenylpropylsulfanyl)purin-6-amine (PubChem CID 18440570) has the molecular formula C22H22BrN5S and a molecular weight of 468.42 g/mol. Its IUPAC name is 8-bromo-N-ethyl-9-phenyl-2-(3-phenylpropylsulfanyl)purin-6-amine.

Molecular Properties

Compound Name8-bromo-N-ethyl-9-phenyl-2-(3-phenylpropylsulfanyl)purin-6-amine
PubChem CID18440570
Molecular FormulaC22H22BrN5S
Molecular Weight468.42 g/mol
Exact Mass467.08
IUPAC Name8-bromo-N-ethyl-9-phenyl-2-(3-phenylpropylsulfanyl)purin-6-amine
SMILESCCNc1nc(SCCCc2ccccc2)nc2c1nc(Br)n2-c1ccccc1
InChIInChI=1S/C22H22BrN5S/c1-2-24-19-18-20(28(21(23)25-18)17-13-7-4-8-14-17)27-22(26-19)29-15-9-12-16-10-5-3-6-11-16/h3-8,10-11,13-14H,2,9,12,15H2,1H3,(H,24,26,27)
InChIKeyYTIPKSHPSVLANG-UHFFFAOYSA-N
XLogP5.73
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.42
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-N-ethyl-9-(4-methoxyphenyl)-2-(3-phenylpropylsulfanyl)purin-6-amine
CID 18440560
9-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropylsulfanyl)purin-6-amine
CID 69336132
2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine
CID 159127421
N-ethyl-1-(3-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 63266231
1-bromo-4-(3-phenylpropylsulfanyl)benzene
CID 68820454
1-N-ethyl-4-N-(2-phenylethyl)benzene-1,4-diamine
CID 83962401
6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 80775330
1,3-dimethyl-8-(3-phenylpropylsulfanyl)-6-sulfanylidene-7H-purin-2-one
CID 3246363
2-[[5-[(4-iodoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17337364
3-(4-chlorophenyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 7169015
2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 52544189
3-(tert-butyldisulfanyl)propylbenzene
CID 162715154

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-ethyl-9-phenyl-2-(3-phenylpropylsulfanyl)purin-6-amine?
The IUPAC name of 8-bromo-N-ethyl-9-phenyl-2-(3-phenylpropylsulfanyl)purin-6-amine (CID 18440570) is 8-bromo-N-ethyl-9-phenyl-2-(3-phenylpropylsulfanyl)purin-6-amine.
What is the SMILES notation for 8-bromo-N-ethyl-9-phenyl-2-(3-phenylpropylsulfanyl)purin-6-amine?
The canonical SMILES for 8-bromo-N-ethyl-9-phenyl-2-(3-phenylpropylsulfanyl)purin-6-amine is CCNc1nc(SCCCc2ccccc2)nc2c1nc(Br)n2-c1ccccc1.
What is the InChIKey of 8-bromo-N-ethyl-9-phenyl-2-(3-phenylpropylsulfanyl)purin-6-amine?
The InChIKey is YTIPKSHPSVLANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5S/c1-2-24-19-18-20(28(21(23)25-18)17-13-7-4-8-14-17)27-22(26-19)29-15-9-12-16-10-5-3-6-11-16/h3-8,10-11,13-14H,2,9,12,15H2,1H3,(H,24,26,27).
What are the key properties of 8-bromo-N-ethyl-9-phenyl-2-(3-phenylpropylsulfanyl)purin-6-amine?
8-bromo-N-ethyl-9-phenyl-2-(3-phenylpropylsulfanyl)purin-6-amine has a molecular weight of 468.42 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-ethyl-9-phenyl-2-(3-phenylpropylsulfanyl)purin-6-amine is sourced from PubChem (CID 18440570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).