8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine

C19H20FN5O2 — CID 5289232

IUPAC8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)nc(F)nc21
InChIInChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)
InChIKeyRMOYVWKKOKERSW-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.57
Rot. Bonds7

About 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine

8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine (PubChem CID 5289232) has the molecular formula C19H20FN5O2 and a molecular weight of 369.40 g/mol. Its IUPAC name is 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine.

Molecular Properties

Compound Name8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine
PubChem CID5289232
Molecular FormulaC19H20FN5O2
Molecular Weight369.40 g/mol
Exact Mass369.16
IUPAC Name8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)nc(F)nc21
InChIInChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)
InChIKeyRMOYVWKKOKERSW-UHFFFAOYSA-N
XLogP2.57
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine?
The IUPAC name of 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine (CID 5289232) is 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine.
What is the SMILES notation for 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine?
The canonical SMILES for 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine is C#CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)nc(F)nc21.
What is the InChIKey of 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine?
The InChIKey is RMOYVWKKOKERSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24).
What are the key properties of 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine?
8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine has a molecular weight of 369.40 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine is sourced from PubChem (CID 5289232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).