3-(6-phenylmethoxypurin-9-yl)-N-(thiophen-2-ylmethyl)propan-1-amine

C20H21N5OS — CID 46903472

IUPAC3-(6-phenylmethoxypurin-9-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
SMILESc1ccc(COc2ncnc3c2ncn3CCCNCc2cccs2)cc1
InChIInChI=1S/C20H21N5OS/c1-2-6-16(7-3-1)13-26-20-18-19(22-14-23-20)25(15-24-18)10-5-9-21-12-17-8-4-11-27-17/h1-4,6-8,11,14-15,21H,5,9-10,12-13H2
InChIKeyWOOLKMRCIFXGDG-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.65
Rot. Bonds9

About 3-(6-phenylmethoxypurin-9-yl)-N-(thiophen-2-ylmethyl)propan-1-amine

3-(6-phenylmethoxypurin-9-yl)-N-(thiophen-2-ylmethyl)propan-1-amine (PubChem CID 46903472) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 3-(6-phenylmethoxypurin-9-yl)-N-(thiophen-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-(6-phenylmethoxypurin-9-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
PubChem CID46903472
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name3-(6-phenylmethoxypurin-9-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
SMILESc1ccc(COc2ncnc3c2ncn3CCCNCc2cccs2)cc1
InChIInChI=1S/C20H21N5OS/c1-2-6-16(7-3-1)13-26-20-18-19(22-14-23-20)25(15-24-18)10-5-9-21-12-17-8-4-11-27-17/h1-4,6-8,11,14-15,21H,5,9-10,12-13H2
InChIKeyWOOLKMRCIFXGDG-UHFFFAOYSA-N
XLogP3.65
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.65
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 3-(6-phenylmethoxypurin-9-yl)-N-(thiophen-2-ylmethyl)propan-1-amine?
The IUPAC name of 3-(6-phenylmethoxypurin-9-yl)-N-(thiophen-2-ylmethyl)propan-1-amine (CID 46903472) is 3-(6-phenylmethoxypurin-9-yl)-N-(thiophen-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-(6-phenylmethoxypurin-9-yl)-N-(thiophen-2-ylmethyl)propan-1-amine?
The canonical SMILES for 3-(6-phenylmethoxypurin-9-yl)-N-(thiophen-2-ylmethyl)propan-1-amine is c1ccc(COc2ncnc3c2ncn3CCCNCc2cccs2)cc1.
What is the InChIKey of 3-(6-phenylmethoxypurin-9-yl)-N-(thiophen-2-ylmethyl)propan-1-amine?
The InChIKey is WOOLKMRCIFXGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-2-6-16(7-3-1)13-26-20-18-19(22-14-23-20)25(15-24-18)10-5-9-21-12-17-8-4-11-27-17/h1-4,6-8,11,14-15,21H,5,9-10,12-13H2.
What are the key properties of 3-(6-phenylmethoxypurin-9-yl)-N-(thiophen-2-ylmethyl)propan-1-amine?
3-(6-phenylmethoxypurin-9-yl)-N-(thiophen-2-ylmethyl)propan-1-amine has a molecular weight of 379.49 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-phenylmethoxypurin-9-yl)-N-(thiophen-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 46903472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).