8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine

C19H17ClN6S — CID 144791652

IUPAC8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine
SMILESCc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCc2cccnc2)c1
InChIInChI=1S/C19H17ClN6S/c1-12-7-14(20)9-15(8-12)27-19-25-16-17(21)23-11-24-18(16)26(19)6-4-13-3-2-5-22-10-13/h2-3,5,7-11H,4,6H2,1H3,(H2,21,23,24)
InChIKeyJTGCFLSOXOHXTB-UHFFFAOYSA-N
MW396.91 g/mol
LogP4.16
Rot. Bonds5

About 8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine

8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine (PubChem CID 144791652) has the molecular formula C19H17ClN6S and a molecular weight of 396.91 g/mol. Its IUPAC name is 8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine.

Molecular Properties

Compound Name8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine
PubChem CID144791652
Molecular FormulaC19H17ClN6S
Molecular Weight396.91 g/mol
Exact Mass396.09
IUPAC Name8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine
SMILESCc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCc2cccnc2)c1
InChIInChI=1S/C19H17ClN6S/c1-12-7-14(20)9-15(8-12)27-19-25-16-17(21)23-11-24-18(16)26(19)6-4-13-3-2-5-22-10-13/h2-3,5,7-11H,4,6H2,1H3,(H2,21,23,24)
InChIKeyJTGCFLSOXOHXTB-UHFFFAOYSA-N
XLogP4.16
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.91
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-9-{[3,5-dimethyl-4-(methylsulfanyl)pyridin-2-yl]methyl}-9H-purin-2-amine
CID 16735916
7-N-(2-chloro-6-methylphenyl)-12-N,12-N-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7,12-diamine
CID 11175620
(3-Chlorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744270
4-[2-(4-Chlorophenyl)-7-dimethylaminomethylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24745380
6-{[(4-chlorophenyl)methyl]amino}-9-(pyridin-3-ylmethyl)-9H-purine-2-carbonitrile
CID 24778443
3-{2-[(4-Chlorobenzyl)thio]pyrimidin-4-yl}-2-methylimidazo[1,2-a]pyridine
CID 2745488
2-Methyl-3-{2-[(4-methylbenzyl)thio]pyrimidin-4-yl}imidazo[1,2-a]pyridine
CID 2745491
N-(2-chloro-6-methylphenyl)-2,4,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 9796690
N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 9861479
12-chloro-N-(2-chloro-6-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 9862942
N6-(3-Iodobenzyl)-9-Methyl-2-(4-Pyridylthio)adenine
CID 10050552
5-[(5-Chloro-2-thienyl)methyl]-2-phenyl-5h-imidazo[4,5-c]pyridine
CID 10064916

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine?
The IUPAC name of 8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine (CID 144791652) is 8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine.
What is the SMILES notation for 8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine?
The canonical SMILES for 8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine is Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCc2cccnc2)c1.
What is the InChIKey of 8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine?
The InChIKey is JTGCFLSOXOHXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6S/c1-12-7-14(20)9-15(8-12)27-19-25-16-17(21)23-11-24-18(16)26(19)6-4-13-3-2-5-22-10-13/h2-3,5,7-11H,4,6H2,1H3,(H2,21,23,24).
What are the key properties of 8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine?
8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine has a molecular weight of 396.91 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine is sourced from PubChem (CID 144791652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).