9-prop-2-enylpurin-2-amine

C8H9N5 — CID 69088462

IUPAC9-prop-2-enylpurin-2-amine
SMILESC=CCn1cnc2cnc(N)nc21
InChIInChI=1S/C8H9N5/c1-2-3-13-5-11-6-4-10-8(9)12-7(6)13/h2,4-5H,1,3H2,(H2,9,10,12)
InChIKeyPYJQBSZUGNCKBO-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.59
Rot. Bonds2

About 9-prop-2-enylpurin-2-amine

9-prop-2-enylpurin-2-amine (PubChem CID 69088462) has the molecular formula C8H9N5 and a molecular weight of 175.19 g/mol. Its IUPAC name is 9-prop-2-enylpurin-2-amine.

Molecular Properties

Compound Name9-prop-2-enylpurin-2-amine
PubChem CID69088462
Molecular FormulaC8H9N5
Molecular Weight175.19 g/mol
Exact Mass175.09
IUPAC Name9-prop-2-enylpurin-2-amine
SMILESC=CCn1cnc2cnc(N)nc21
InChIInChI=1S/C8H9N5/c1-2-3-13-5-11-6-4-10-8(9)12-7(6)13/h2,4-5H,1,3H2,(H2,9,10,12)
InChIKeyPYJQBSZUGNCKBO-UHFFFAOYSA-N
XLogP0.59
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-prop-2-enylpurin-2-amine?
The IUPAC name of 9-prop-2-enylpurin-2-amine (CID 69088462) is 9-prop-2-enylpurin-2-amine.
What is the SMILES notation for 9-prop-2-enylpurin-2-amine?
The canonical SMILES for 9-prop-2-enylpurin-2-amine is C=CCn1cnc2cnc(N)nc21.
What is the InChIKey of 9-prop-2-enylpurin-2-amine?
The InChIKey is PYJQBSZUGNCKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5/c1-2-3-13-5-11-6-4-10-8(9)12-7(6)13/h2,4-5H,1,3H2,(H2,9,10,12).
What are the key properties of 9-prop-2-enylpurin-2-amine?
9-prop-2-enylpurin-2-amine has a molecular weight of 175.19 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-prop-2-enylpurin-2-amine is sourced from PubChem (CID 69088462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).