N-prop-2-enylpurin-9-amine

C8H9N5 — CID 66684939

IUPACN-prop-2-enylpurin-9-amine
SMILESC=CCNn1cnc2cncnc21
InChIInChI=1S/C8H9N5/c1-2-3-12-13-6-11-7-4-9-5-10-8(7)13/h2,4-6,12H,1,3H2
InChIKeyOIERTXVMEFFDEI-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.56
Rot. Bonds3

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

N-prop-2-enylpurin-9-amine (PubChem CID 66684939) has the molecular formula C8H9N5 and a molecular weight of 175.19 g/mol. Its IUPAC name is N-prop-2-enylpurin-9-amine.

Molecular Properties

Compound NameN-prop-2-enylpurin-9-amine
PubChem CID66684939
Molecular FormulaC8H9N5
Molecular Weight175.19 g/mol
Exact Mass175.09
IUPAC NameN-prop-2-enylpurin-9-amine
SMILESC=CCNn1cnc2cncnc21
InChIInChI=1S/C8H9N5/c1-2-3-12-13-6-11-7-4-9-5-10-8(7)13/h2,4-6,12H,1,3H2
InChIKeyOIERTXVMEFFDEI-UHFFFAOYSA-N
XLogP0.56
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.56
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 N-prop-2-enylpurin-9-amine?
The IUPAC name of N-prop-2-enylpurin-9-amine (CID 66684939) is N-prop-2-enylpurin-9-amine.
What is the SMILES notation for N-prop-2-enylpurin-9-amine?
The canonical SMILES for N-prop-2-enylpurin-9-amine is C=CCNn1cnc2cncnc21.
What is the InChIKey of N-prop-2-enylpurin-9-amine?
The InChIKey is OIERTXVMEFFDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5/c1-2-3-12-13-6-11-7-4-9-5-10-8(7)13/h2,4-6,12H,1,3H2.
What are the key properties of N-prop-2-enylpurin-9-amine?
N-prop-2-enylpurin-9-amine has a molecular weight of 175.19 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enylpurin-9-amine is sourced from PubChem (CID 66684939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).