2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine

C22H27FN6O2 — CID 146676688

IUPAC2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine
SMILESC=CCc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCNC(C)C)OCO2
InChIInChI=1S/C22H27FN6O2/c1-4-6-14-9-16-17(31-12-30-16)10-15(14)11-18-26-19-20(24)27-22(23)28-21(19)29(18)8-5-7-25-13(2)3/h4,9-10,13,25H,1,5-8,11-12H2,2-3H3,(H2,24,27,28)
InChIKeyHEUFOSNWNCJVGG-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.98
Rot. Bonds9

About 2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine

2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine (PubChem CID 146676688) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine.

Molecular Properties

Compound Name2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine
PubChem CID146676688
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine
SMILESC=CCc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCNC(C)C)OCO2
InChIInChI=1S/C22H27FN6O2/c1-4-6-14-9-16-17(31-12-30-16)10-15(14)11-18-26-19-20(24)27-22(23)28-21(19)29(18)8-5-7-25-13(2)3/h4,9-10,13,25H,1,5-8,11-12H2,2-3H3,(H2,24,27,28)
InChIKeyHEUFOSNWNCJVGG-UHFFFAOYSA-N
XLogP2.98
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
The IUPAC name of 2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine (CID 146676688) is 2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine.
What is the SMILES notation for 2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
The canonical SMILES for 2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine is C=CCc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCNC(C)C)OCO2.
What is the InChIKey of 2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
The InChIKey is HEUFOSNWNCJVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-4-6-14-9-16-17(31-12-30-16)10-15(14)11-18-26-19-20(24)27-22(23)28-21(19)29(18)8-5-7-25-13(2)3/h4,9-10,13,25H,1,5-8,11-12H2,2-3H3,(H2,24,27,28).
What are the key properties of 2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine?
2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine has a molecular weight of 426.50 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine is sourced from PubChem (CID 146676688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).