N-[(5-methylfuran-2-yl)methyl]-3-(6-methylsulfanylpurin-9-yl)propan-1-amine

C15H19N5OS — CID 46903602

IUPACN-[(5-methylfuran-2-yl)methyl]-3-(6-methylsulfanylpurin-9-yl)propan-1-amine
SMILESCSc1ncnc2c1ncn2CCCNCc1ccc(C)o1
InChIInChI=1S/C15H19N5OS/c1-11-4-5-12(21-11)8-16-6-3-7-20-10-19-13-14(20)17-9-18-15(13)22-2/h4-5,9-10,16H,3,6-8H2,1-2H3
InChIKeyPBZABANOYURRNC-UHFFFAOYSA-N
MW317.42 g/mol
LogP2.63
Rot. Bonds7

About N-[(5-methylfuran-2-yl)methyl]-3-(6-methylsulfanylpurin-9-yl)propan-1-amine

N-[(5-methylfuran-2-yl)methyl]-3-(6-methylsulfanylpurin-9-yl)propan-1-amine (PubChem CID 46903602) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-3-(6-methylsulfanylpurin-9-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-3-(6-methylsulfanylpurin-9-yl)propan-1-amine
PubChem CID46903602
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-3-(6-methylsulfanylpurin-9-yl)propan-1-amine
SMILESCSc1ncnc2c1ncn2CCCNCc1ccc(C)o1
InChIInChI=1S/C15H19N5OS/c1-11-4-5-12(21-11)8-16-6-3-7-20-10-19-13-14(20)17-9-18-15(13)22-2/h4-5,9-10,16H,3,6-8H2,1-2H3
InChIKeyPBZABANOYURRNC-UHFFFAOYSA-N
XLogP2.63
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-3-(6-methylsulfanylpurin-9-yl)propan-1-amine?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-3-(6-methylsulfanylpurin-9-yl)propan-1-amine (CID 46903602) is N-[(5-methylfuran-2-yl)methyl]-3-(6-methylsulfanylpurin-9-yl)propan-1-amine.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-3-(6-methylsulfanylpurin-9-yl)propan-1-amine?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-3-(6-methylsulfanylpurin-9-yl)propan-1-amine is CSc1ncnc2c1ncn2CCCNCc1ccc(C)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-3-(6-methylsulfanylpurin-9-yl)propan-1-amine?
The InChIKey is PBZABANOYURRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-11-4-5-12(21-11)8-16-6-3-7-20-10-19-13-14(20)17-9-18-15(13)22-2/h4-5,9-10,16H,3,6-8H2,1-2H3.
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-3-(6-methylsulfanylpurin-9-yl)propan-1-amine?
N-[(5-methylfuran-2-yl)methyl]-3-(6-methylsulfanylpurin-9-yl)propan-1-amine has a molecular weight of 317.42 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-3-(6-methylsulfanylpurin-9-yl)propan-1-amine is sourced from PubChem (CID 46903602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).