2-(2-phenylethylsulfanyl)-9-(3-pyridin-4-ylpropyl)purin-6-amine

C21H22N6S — CID 69336152

IUPAC2-(2-phenylethylsulfanyl)-9-(3-pyridin-4-ylpropyl)purin-6-amine
SMILESNc1nc(SCCc2ccccc2)nc2c1ncn2CCCc1ccncc1
InChIInChI=1S/C21H22N6S/c22-19-18-20(26-21(25-19)28-14-10-16-5-2-1-3-6-16)27(15-24-18)13-4-7-17-8-11-23-12-9-17/h1-3,5-6,8-9,11-12,15H,4,7,10,13-14H2,(H2,22,25,26)
InChIKeyPUKKOZUFMQEROT-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.77
Rot. Bonds8

About 2-(2-phenylethylsulfanyl)-9-(3-pyridin-4-ylpropyl)purin-6-amine

2-(2-phenylethylsulfanyl)-9-(3-pyridin-4-ylpropyl)purin-6-amine (PubChem CID 69336152) has the molecular formula C21H22N6S and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-(2-phenylethylsulfanyl)-9-(3-pyridin-4-ylpropyl)purin-6-amine.

Molecular Properties

Compound Name2-(2-phenylethylsulfanyl)-9-(3-pyridin-4-ylpropyl)purin-6-amine
PubChem CID69336152
Molecular FormulaC21H22N6S
Molecular Weight390.52 g/mol
Exact Mass390.16
IUPAC Name2-(2-phenylethylsulfanyl)-9-(3-pyridin-4-ylpropyl)purin-6-amine
SMILESNc1nc(SCCc2ccccc2)nc2c1ncn2CCCc1ccncc1
InChIInChI=1S/C21H22N6S/c22-19-18-20(26-21(25-19)28-14-10-16-5-2-1-3-6-16)27(15-24-18)13-4-7-17-8-11-23-12-9-17/h1-3,5-6,8-9,11-12,15H,4,7,10,13-14H2,(H2,22,25,26)
InChIKeyPUKKOZUFMQEROT-UHFFFAOYSA-N
XLogP3.77
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethylsulfanyl)-9-(3-pyridin-4-ylpropyl)purin-6-amine?
The IUPAC name of 2-(2-phenylethylsulfanyl)-9-(3-pyridin-4-ylpropyl)purin-6-amine (CID 69336152) is 2-(2-phenylethylsulfanyl)-9-(3-pyridin-4-ylpropyl)purin-6-amine.
What is the SMILES notation for 2-(2-phenylethylsulfanyl)-9-(3-pyridin-4-ylpropyl)purin-6-amine?
The canonical SMILES for 2-(2-phenylethylsulfanyl)-9-(3-pyridin-4-ylpropyl)purin-6-amine is Nc1nc(SCCc2ccccc2)nc2c1ncn2CCCc1ccncc1.
What is the InChIKey of 2-(2-phenylethylsulfanyl)-9-(3-pyridin-4-ylpropyl)purin-6-amine?
The InChIKey is PUKKOZUFMQEROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6S/c22-19-18-20(26-21(25-19)28-14-10-16-5-2-1-3-6-16)27(15-24-18)13-4-7-17-8-11-23-12-9-17/h1-3,5-6,8-9,11-12,15H,4,7,10,13-14H2,(H2,22,25,26).
What are the key properties of 2-(2-phenylethylsulfanyl)-9-(3-pyridin-4-ylpropyl)purin-6-amine?
2-(2-phenylethylsulfanyl)-9-(3-pyridin-4-ylpropyl)purin-6-amine has a molecular weight of 390.52 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethylsulfanyl)-9-(3-pyridin-4-ylpropyl)purin-6-amine is sourced from PubChem (CID 69336152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).