8-(2,5-dimethoxy-3-phenylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine

C24H23N5O2S — CID 16735067

IUPAC8-(2,5-dimethoxy-3-phenylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Sc2cc(OC)cc(-c3ccccc3)c2OC)nc2c(N)ncnc21
InChIInChI=1S/C24H23N5O2S/c1-4-5-9-12-29-23-20(22(25)26-15-27-23)28-24(29)32-19-14-17(30-2)13-18(21(19)31-3)16-10-7-6-8-11-16/h1,6-8,10-11,13-15H,5,9,12H2,2-3H3,(H2,25,26,27)
InChIKeyWLMDMYWIAJTCKF-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.66
Rot. Bonds8

About 8-(2,5-dimethoxy-3-phenylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine

8-(2,5-dimethoxy-3-phenylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine (PubChem CID 16735067) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 8-(2,5-dimethoxy-3-phenylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine.

Molecular Properties

Compound Name8-(2,5-dimethoxy-3-phenylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
PubChem CID16735067
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name8-(2,5-dimethoxy-3-phenylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Sc2cc(OC)cc(-c3ccccc3)c2OC)nc2c(N)ncnc21
InChIInChI=1S/C24H23N5O2S/c1-4-5-9-12-29-23-20(22(25)26-15-27-23)28-24(29)32-19-14-17(30-2)13-18(21(19)31-3)16-10-7-6-8-11-16/h1,6-8,10-11,13-15H,5,9,12H2,2-3H3,(H2,25,26,27)
InChIKeyWLMDMYWIAJTCKF-UHFFFAOYSA-N
XLogP4.66
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dimethoxy-3-phenylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The IUPAC name of 8-(2,5-dimethoxy-3-phenylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine (CID 16735067) is 8-(2,5-dimethoxy-3-phenylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine.
What is the SMILES notation for 8-(2,5-dimethoxy-3-phenylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The canonical SMILES for 8-(2,5-dimethoxy-3-phenylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine is C#CCCCn1c(Sc2cc(OC)cc(-c3ccccc3)c2OC)nc2c(N)ncnc21.
What is the InChIKey of 8-(2,5-dimethoxy-3-phenylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The InChIKey is WLMDMYWIAJTCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-4-5-9-12-29-23-20(22(25)26-15-27-23)28-24(29)32-19-14-17(30-2)13-18(21(19)31-3)16-10-7-6-8-11-16/h1,6-8,10-11,13-15H,5,9,12H2,2-3H3,(H2,25,26,27).
What are the key properties of 8-(2,5-dimethoxy-3-phenylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
8-(2,5-dimethoxy-3-phenylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine has a molecular weight of 445.55 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dimethoxy-3-phenylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine is sourced from PubChem (CID 16735067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).