8-(furan-2-yl)-2-(3-phenylpropoxy)-9-prop-2-enylpurin-6-amine

C21H21N5O2 — CID 18440494

IUPAC8-(furan-2-yl)-2-(3-phenylpropoxy)-9-prop-2-enylpurin-6-amine
SMILESC=CCn1c(-c2ccco2)nc2c(N)nc(OCCCc3ccccc3)nc21
InChIInChI=1S/C21H21N5O2/c1-2-12-26-19(16-11-7-13-27-16)23-17-18(22)24-21(25-20(17)26)28-14-6-10-15-8-4-3-5-9-15/h2-5,7-9,11,13H,1,6,10,12,14H2,(H2,22,24,25)
InChIKeyBZJSRVXMGOQYKC-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.87
Rot. Bonds8

About 8-(furan-2-yl)-2-(3-phenylpropoxy)-9-prop-2-enylpurin-6-amine

8-(furan-2-yl)-2-(3-phenylpropoxy)-9-prop-2-enylpurin-6-amine (PubChem CID 18440494) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 8-(furan-2-yl)-2-(3-phenylpropoxy)-9-prop-2-enylpurin-6-amine.

Molecular Properties

Compound Name8-(furan-2-yl)-2-(3-phenylpropoxy)-9-prop-2-enylpurin-6-amine
PubChem CID18440494
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name8-(furan-2-yl)-2-(3-phenylpropoxy)-9-prop-2-enylpurin-6-amine
SMILESC=CCn1c(-c2ccco2)nc2c(N)nc(OCCCc3ccccc3)nc21
InChIInChI=1S/C21H21N5O2/c1-2-12-26-19(16-11-7-13-27-16)23-17-18(22)24-21(25-20(17)26)28-14-6-10-15-8-4-3-5-9-15/h2-5,7-9,11,13H,1,6,10,12,14H2,(H2,22,24,25)
InChIKeyBZJSRVXMGOQYKC-UHFFFAOYSA-N
XLogP3.87
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(furan-2-yl)-2-(3-phenylpropoxy)-9-prop-2-enylpurin-6-amine?
The IUPAC name of 8-(furan-2-yl)-2-(3-phenylpropoxy)-9-prop-2-enylpurin-6-amine (CID 18440494) is 8-(furan-2-yl)-2-(3-phenylpropoxy)-9-prop-2-enylpurin-6-amine.
What is the SMILES notation for 8-(furan-2-yl)-2-(3-phenylpropoxy)-9-prop-2-enylpurin-6-amine?
The canonical SMILES for 8-(furan-2-yl)-2-(3-phenylpropoxy)-9-prop-2-enylpurin-6-amine is C=CCn1c(-c2ccco2)nc2c(N)nc(OCCCc3ccccc3)nc21.
What is the InChIKey of 8-(furan-2-yl)-2-(3-phenylpropoxy)-9-prop-2-enylpurin-6-amine?
The InChIKey is BZJSRVXMGOQYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-2-12-26-19(16-11-7-13-27-16)23-17-18(22)24-21(25-20(17)26)28-14-6-10-15-8-4-3-5-9-15/h2-5,7-9,11,13H,1,6,10,12,14H2,(H2,22,24,25).
What are the key properties of 8-(furan-2-yl)-2-(3-phenylpropoxy)-9-prop-2-enylpurin-6-amine?
8-(furan-2-yl)-2-(3-phenylpropoxy)-9-prop-2-enylpurin-6-amine has a molecular weight of 375.43 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-yl)-2-(3-phenylpropoxy)-9-prop-2-enylpurin-6-amine is sourced from PubChem (CID 18440494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).