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

C21H25FN6O2 — CID 139564666

IUPAC8-[(6-ethenyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESC=Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCNC(C)C)OCO2
InChIInChI=1S/C21H25FN6O2/c1-4-13-8-15-16(30-11-29-15)9-14(13)10-17-25-18-19(23)26-21(22)27-20(18)28(17)7-5-6-24-12(2)3/h4,8-9,12,24H,1,5-7,10-11H2,2-3H3,(H2,23,26,27)
InChIKeyQHVVEHUVRCBUCA-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.90
Rot. Bonds8

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

8-[(6-ethenyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 139564666) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 8-[(6-ethenyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name8-[(6-ethenyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID139564666
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Name8-[(6-ethenyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESC=Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCNC(C)C)OCO2
InChIInChI=1S/C21H25FN6O2/c1-4-13-8-15-16(30-11-29-15)9-14(13)10-17-25-18-19(23)26-21(22)27-20(18)28(17)7-5-6-24-12(2)3/h4,8-9,12,24H,1,5-7,10-11H2,2-3H3,(H2,23,26,27)
InChIKeyQHVVEHUVRCBUCA-UHFFFAOYSA-N
XLogP2.90
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(6-ethenyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 8-[(6-ethenyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 139564666) is 8-[(6-ethenyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 8-[(6-ethenyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 8-[(6-ethenyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine is C=Cc1cc2c(cc1Cc1nc3c(N)nc(F)nc3n1CCCNC(C)C)OCO2.
What is the InChIKey of 8-[(6-ethenyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is QHVVEHUVRCBUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-4-13-8-15-16(30-11-29-15)9-14(13)10-17-25-18-19(23)26-21(22)27-20(18)28(17)7-5-6-24-12(2)3/h4,8-9,12,24H,1,5-7,10-11H2,2-3H3,(H2,23,26,27).
What are the key properties of 8-[(6-ethenyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
8-[(6-ethenyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 412.47 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-ethenyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 139564666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).