6-chloro-9-(1-phenyl-2-prop-2-enoxyethyl)purin-2-amine

C16H16ClN5O — CID 86218752

IUPAC6-chloro-9-(1-phenyl-2-prop-2-enoxyethyl)purin-2-amine
SMILESC=CCOCC(c1ccccc1)n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C16H16ClN5O/c1-2-8-23-9-12(11-6-4-3-5-7-11)22-10-19-13-14(17)20-16(18)21-15(13)22/h2-7,10,12H,1,8-9H2,(H2,18,20,21)
InChIKeyLFWPJXLNUQVEGR-UHFFFAOYSA-N
MW329.79 g/mol
LogP2.85
Rot. Bonds6

About 6-chloro-9-(1-phenyl-2-prop-2-enoxyethyl)purin-2-amine

6-chloro-9-(1-phenyl-2-prop-2-enoxyethyl)purin-2-amine (PubChem CID 86218752) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 6-chloro-9-(1-phenyl-2-prop-2-enoxyethyl)purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-(1-phenyl-2-prop-2-enoxyethyl)purin-2-amine
PubChem CID86218752
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name6-chloro-9-(1-phenyl-2-prop-2-enoxyethyl)purin-2-amine
SMILESC=CCOCC(c1ccccc1)n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C16H16ClN5O/c1-2-8-23-9-12(11-6-4-3-5-7-11)22-10-19-13-14(17)20-16(18)21-15(13)22/h2-7,10,12H,1,8-9H2,(H2,18,20,21)
InChIKeyLFWPJXLNUQVEGR-UHFFFAOYSA-N
XLogP2.85
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-chloro-9-(1-phenyl-2-prop-2-enoxyethyl)purin-2-amine?
The IUPAC name of 6-chloro-9-(1-phenyl-2-prop-2-enoxyethyl)purin-2-amine (CID 86218752) is 6-chloro-9-(1-phenyl-2-prop-2-enoxyethyl)purin-2-amine.
What is the SMILES notation for 6-chloro-9-(1-phenyl-2-prop-2-enoxyethyl)purin-2-amine?
The canonical SMILES for 6-chloro-9-(1-phenyl-2-prop-2-enoxyethyl)purin-2-amine is C=CCOCC(c1ccccc1)n1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of 6-chloro-9-(1-phenyl-2-prop-2-enoxyethyl)purin-2-amine?
The InChIKey is LFWPJXLNUQVEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c1-2-8-23-9-12(11-6-4-3-5-7-11)22-10-19-13-14(17)20-16(18)21-15(13)22/h2-7,10,12H,1,8-9H2,(H2,18,20,21).
What are the key properties of 6-chloro-9-(1-phenyl-2-prop-2-enoxyethyl)purin-2-amine?
6-chloro-9-(1-phenyl-2-prop-2-enoxyethyl)purin-2-amine has a molecular weight of 329.79 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-(1-phenyl-2-prop-2-enoxyethyl)purin-2-amine is sourced from PubChem (CID 86218752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).