N-methyl-2-(8-methylsulfanyl-2-phenylpurin-9-yl)-N-phenylacetamide

C21H19N5OS — CID 139956993

IUPACN-methyl-2-(8-methylsulfanyl-2-phenylpurin-9-yl)-N-phenylacetamide
SMILESCSc1nc2cnc(-c3ccccc3)nc2n1CC(=O)N(C)c1ccccc1
InChIInChI=1S/C21H19N5OS/c1-25(16-11-7-4-8-12-16)18(27)14-26-20-17(23-21(26)28-2)13-22-19(24-20)15-9-5-3-6-10-15/h3-13H,14H2,1-2H3
InChIKeyRSCBCLAEBXPCRS-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.88
Rot. Bonds5

About N-methyl-2-(8-methylsulfanyl-2-phenylpurin-9-yl)-N-phenylacetamide

N-methyl-2-(8-methylsulfanyl-2-phenylpurin-9-yl)-N-phenylacetamide (PubChem CID 139956993) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is N-methyl-2-(8-methylsulfanyl-2-phenylpurin-9-yl)-N-phenylacetamide.

Molecular Properties

Compound NameN-methyl-2-(8-methylsulfanyl-2-phenylpurin-9-yl)-N-phenylacetamide
PubChem CID139956993
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC NameN-methyl-2-(8-methylsulfanyl-2-phenylpurin-9-yl)-N-phenylacetamide
SMILESCSc1nc2cnc(-c3ccccc3)nc2n1CC(=O)N(C)c1ccccc1
InChIInChI=1S/C21H19N5OS/c1-25(16-11-7-4-8-12-16)18(27)14-26-20-17(23-21(26)28-2)13-22-19(24-20)15-9-5-3-6-10-15/h3-13H,14H2,1-2H3
InChIKeyRSCBCLAEBXPCRS-UHFFFAOYSA-N
XLogP3.88
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(8-methylsulfanyl-2-phenylpurin-9-yl)-N-phenylacetamide?
The IUPAC name of N-methyl-2-(8-methylsulfanyl-2-phenylpurin-9-yl)-N-phenylacetamide (CID 139956993) is N-methyl-2-(8-methylsulfanyl-2-phenylpurin-9-yl)-N-phenylacetamide.
What is the SMILES notation for N-methyl-2-(8-methylsulfanyl-2-phenylpurin-9-yl)-N-phenylacetamide?
The canonical SMILES for N-methyl-2-(8-methylsulfanyl-2-phenylpurin-9-yl)-N-phenylacetamide is CSc1nc2cnc(-c3ccccc3)nc2n1CC(=O)N(C)c1ccccc1.
What is the InChIKey of N-methyl-2-(8-methylsulfanyl-2-phenylpurin-9-yl)-N-phenylacetamide?
The InChIKey is RSCBCLAEBXPCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-25(16-11-7-4-8-12-16)18(27)14-26-20-17(23-21(26)28-2)13-22-19(24-20)15-9-5-3-6-10-15/h3-13H,14H2,1-2H3.
What are the key properties of N-methyl-2-(8-methylsulfanyl-2-phenylpurin-9-yl)-N-phenylacetamide?
N-methyl-2-(8-methylsulfanyl-2-phenylpurin-9-yl)-N-phenylacetamide has a molecular weight of 389.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(8-methylsulfanyl-2-phenylpurin-9-yl)-N-phenylacetamide is sourced from PubChem (CID 139956993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).