N-(2,5-dimethoxyphenyl)sulfanyl-9-(3-phenylpropyl)purin-6-amine

C22H23N5O2S — CID 87617875

IUPACN-(2,5-dimethoxyphenyl)sulfanyl-9-(3-phenylpropyl)purin-6-amine
SMILESCOc1ccc(OC)c(SNc2ncnc3c2ncn3CCCc2ccccc2)c1
InChIInChI=1S/C22H23N5O2S/c1-28-17-10-11-18(29-2)19(13-17)30-26-21-20-22(24-14-23-21)27(15-25-20)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-15H,6,9,12H2,1-2H3,(H,23,24,26)
InChIKeyQDMPQBPJZARCGP-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.60
Rot. Bonds9

About N-(2,5-dimethoxyphenyl)sulfanyl-9-(3-phenylpropyl)purin-6-amine

N-(2,5-dimethoxyphenyl)sulfanyl-9-(3-phenylpropyl)purin-6-amine (PubChem CID 87617875) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)sulfanyl-9-(3-phenylpropyl)purin-6-amine.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)sulfanyl-9-(3-phenylpropyl)purin-6-amine
PubChem CID87617875
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN-(2,5-dimethoxyphenyl)sulfanyl-9-(3-phenylpropyl)purin-6-amine
SMILESCOc1ccc(OC)c(SNc2ncnc3c2ncn3CCCc2ccccc2)c1
InChIInChI=1S/C22H23N5O2S/c1-28-17-10-11-18(29-2)19(13-17)30-26-21-20-22(24-14-23-21)27(15-25-20)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-15H,6,9,12H2,1-2H3,(H,23,24,26)
InChIKeyQDMPQBPJZARCGP-UHFFFAOYSA-N
XLogP4.60
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)sulfanyl-9-(3-phenylpropyl)purin-6-amine?
The IUPAC name of N-(2,5-dimethoxyphenyl)sulfanyl-9-(3-phenylpropyl)purin-6-amine (CID 87617875) is N-(2,5-dimethoxyphenyl)sulfanyl-9-(3-phenylpropyl)purin-6-amine.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)sulfanyl-9-(3-phenylpropyl)purin-6-amine?
The canonical SMILES for N-(2,5-dimethoxyphenyl)sulfanyl-9-(3-phenylpropyl)purin-6-amine is COc1ccc(OC)c(SNc2ncnc3c2ncn3CCCc2ccccc2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)sulfanyl-9-(3-phenylpropyl)purin-6-amine?
The InChIKey is QDMPQBPJZARCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-28-17-10-11-18(29-2)19(13-17)30-26-21-20-22(24-14-23-21)27(15-25-20)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-15H,6,9,12H2,1-2H3,(H,23,24,26).
What are the key properties of N-(2,5-dimethoxyphenyl)sulfanyl-9-(3-phenylpropyl)purin-6-amine?
N-(2,5-dimethoxyphenyl)sulfanyl-9-(3-phenylpropyl)purin-6-amine has a molecular weight of 421.53 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)sulfanyl-9-(3-phenylpropyl)purin-6-amine is sourced from PubChem (CID 87617875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).