2-fluoro-N-(3-methylbut-3-enyl)-9-(oxolan-2-yl)purin-6-amine

C14H18FN5O — CID 162440908

IUPAC2-fluoro-N-(3-methylbut-3-enyl)-9-(oxolan-2-yl)purin-6-amine
SMILESC=C(C)CCNc1nc(F)nc2c1ncn2C1CCCO1
InChIInChI=1S/C14H18FN5O/c1-9(2)5-6-16-12-11-13(19-14(15)18-12)20(8-17-11)10-4-3-7-21-10/h8,10H,1,3-7H2,2H3,(H,16,18,19)
InChIKeyICNQJPQKPVWJAU-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.65
Rot. Bonds5

About 2-fluoro-N-(3-methylbut-3-enyl)-9-(oxolan-2-yl)purin-6-amine

2-fluoro-N-(3-methylbut-3-enyl)-9-(oxolan-2-yl)purin-6-amine (PubChem CID 162440908) has the molecular formula C14H18FN5O and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-fluoro-N-(3-methylbut-3-enyl)-9-(oxolan-2-yl)purin-6-amine.

Molecular Properties

Compound Name2-fluoro-N-(3-methylbut-3-enyl)-9-(oxolan-2-yl)purin-6-amine
PubChem CID162440908
Molecular FormulaC14H18FN5O
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC Name2-fluoro-N-(3-methylbut-3-enyl)-9-(oxolan-2-yl)purin-6-amine
SMILESC=C(C)CCNc1nc(F)nc2c1ncn2C1CCCO1
InChIInChI=1S/C14H18FN5O/c1-9(2)5-6-16-12-11-13(19-14(15)18-12)20(8-17-11)10-4-3-7-21-10/h8,10H,1,3-7H2,2H3,(H,16,18,19)
InChIKeyICNQJPQKPVWJAU-UHFFFAOYSA-N
XLogP2.65
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-(3-methylbut-3-enyl)-9-(oxepan-2-yl)purin-6-amine
CID 162440855
2-fluoro-9-(oxan-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]purin-6-amine
CID 162441159
2-fluoro-N-[(2-methylphenyl)methyl]-9-(oxan-2-yl)purin-6-amine
CID 162441039
2-fluoro-N-[(3-methoxyfuran-2-yl)methyl]-9-(oxolan-2-yl)purin-6-amine
CID 162440952
2-fluoro-9-(oxan-2-yl)-N-[(2,3,6-trifluorophenyl)methyl]purin-6-amine
CID 162441138
2-fluoro-N-[(3-methoxyphenyl)methyl]-9-(oxolan-2-yl)purin-6-amine
CID 162441030
2-fluoro-N-[(4-fluorophenyl)methyl]-9-(oxetan-2-yl)purin-6-amine
CID 162441059
2-[[[2-fluoro-9-(oxan-2-yl)purin-6-yl]amino]methyl]benzene-1,4-diol
CID 162440960
2-fluoro-N-[(5-methylfuran-2-yl)methyl]-9-(oxetan-2-yl)purin-6-amine
CID 162440928
2,6-difluoro-9-(oxan-2-yl)purine
CID 155436461
N-(2,3-difluorophenyl)-2-fluoro-9-(oxolan-2-yl)purin-6-amine
CID 146574673
N-(2-chlorophenyl)-2-fluoro-9-(oxolan-2-yl)purin-6-amine
CID 146575044

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-methylbut-3-enyl)-9-(oxolan-2-yl)purin-6-amine?
The IUPAC name of 2-fluoro-N-(3-methylbut-3-enyl)-9-(oxolan-2-yl)purin-6-amine (CID 162440908) is 2-fluoro-N-(3-methylbut-3-enyl)-9-(oxolan-2-yl)purin-6-amine.
What is the SMILES notation for 2-fluoro-N-(3-methylbut-3-enyl)-9-(oxolan-2-yl)purin-6-amine?
The canonical SMILES for 2-fluoro-N-(3-methylbut-3-enyl)-9-(oxolan-2-yl)purin-6-amine is C=C(C)CCNc1nc(F)nc2c1ncn2C1CCCO1.
What is the InChIKey of 2-fluoro-N-(3-methylbut-3-enyl)-9-(oxolan-2-yl)purin-6-amine?
The InChIKey is ICNQJPQKPVWJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O/c1-9(2)5-6-16-12-11-13(19-14(15)18-12)20(8-17-11)10-4-3-7-21-10/h8,10H,1,3-7H2,2H3,(H,16,18,19).
What are the key properties of 2-fluoro-N-(3-methylbut-3-enyl)-9-(oxolan-2-yl)purin-6-amine?
2-fluoro-N-(3-methylbut-3-enyl)-9-(oxolan-2-yl)purin-6-amine has a molecular weight of 291.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-methylbut-3-enyl)-9-(oxolan-2-yl)purin-6-amine is sourced from PubChem (CID 162440908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).