formic acid;7-methyl-N-[1-(4-methylsulfonylphenyl)propyl]purin-2-amine

C17H21N5O4S — CID 166598090

IUPACformic acid;7-methyl-N-[1-(4-methylsulfonylphenyl)propyl]purin-2-amine
SMILESCCC(Nc1ncc2c(ncn2C)n1)c1ccc(S(C)(=O)=O)cc1.O=CO
InChIInChI=1S/C16H19N5O2S.CH2O2/c1-4-13(11-5-7-12(8-6-11)24(3,22)23)19-16-17-9-14-15(20-16)18-10-21(14)2;2-1-3/h5-10,13H,4H2,1-3H3,(H,17,19,20);1H,(H,2,3)
InChIKeyOWQHIBKVYYJQMK-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.03
Rot. Bonds5

About formic acid;7-methyl-N-[1-(4-methylsulfonylphenyl)propyl]purin-2-amine

formic acid;7-methyl-N-[1-(4-methylsulfonylphenyl)propyl]purin-2-amine (PubChem CID 166598090) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is formic acid;7-methyl-N-[1-(4-methylsulfonylphenyl)propyl]purin-2-amine.

Molecular Properties

Compound Nameformic acid;7-methyl-N-[1-(4-methylsulfonylphenyl)propyl]purin-2-amine
PubChem CID166598090
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Nameformic acid;7-methyl-N-[1-(4-methylsulfonylphenyl)propyl]purin-2-amine
SMILESCCC(Nc1ncc2c(ncn2C)n1)c1ccc(S(C)(=O)=O)cc1.O=CO
InChIInChI=1S/C16H19N5O2S.CH2O2/c1-4-13(11-5-7-12(8-6-11)24(3,22)23)19-16-17-9-14-15(20-16)18-10-21(14)2;2-1-3/h5-10,13H,4H2,1-3H3,(H,17,19,20);1H,(H,2,3)
InChIKeyOWQHIBKVYYJQMK-UHFFFAOYSA-N
XLogP2.03
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;7-methyl-N-[1-(4-methylsulfonylphenyl)propyl]purin-2-amine?
The IUPAC name of formic acid;7-methyl-N-[1-(4-methylsulfonylphenyl)propyl]purin-2-amine (CID 166598090) is formic acid;7-methyl-N-[1-(4-methylsulfonylphenyl)propyl]purin-2-amine.
What is the SMILES notation for formic acid;7-methyl-N-[1-(4-methylsulfonylphenyl)propyl]purin-2-amine?
The canonical SMILES for formic acid;7-methyl-N-[1-(4-methylsulfonylphenyl)propyl]purin-2-amine is CCC(Nc1ncc2c(ncn2C)n1)c1ccc(S(C)(=O)=O)cc1.O=CO.
What is the InChIKey of formic acid;7-methyl-N-[1-(4-methylsulfonylphenyl)propyl]purin-2-amine?
The InChIKey is OWQHIBKVYYJQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S.CH2O2/c1-4-13(11-5-7-12(8-6-11)24(3,22)23)19-16-17-9-14-15(20-16)18-10-21(14)2;2-1-3/h5-10,13H,4H2,1-3H3,(H,17,19,20);1H,(H,2,3).
What are the key properties of formic acid;7-methyl-N-[1-(4-methylsulfonylphenyl)propyl]purin-2-amine?
formic acid;7-methyl-N-[1-(4-methylsulfonylphenyl)propyl]purin-2-amine has a molecular weight of 391.45 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;7-methyl-N-[1-(4-methylsulfonylphenyl)propyl]purin-2-amine is sourced from PubChem (CID 166598090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).