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

C25H29FN6O3 — CID 142747779

IUPAC2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(2-methylpropylamino)propyl]purin-6-amine
SMILESCc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCNCC(C)C)OCO3)o1
InChIInChI=1S/C25H29FN6O3/c1-14(2)12-28-7-4-8-32-21(29-22-23(27)30-25(26)31-24(22)32)10-16-9-19-20(34-13-33-19)11-17(16)18-6-5-15(3)35-18/h5-6,9,11,14,28H,4,7-8,10,12-13H2,1-3H3,(H2,27,30,31)
InChIKeyXNFQXIFOXSWIQQ-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.07
Rot. Bonds9

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

2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(2-methylpropylamino)propyl]purin-6-amine (PubChem CID 142747779) has the molecular formula C25H29FN6O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(2-methylpropylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(2-methylpropylamino)propyl]purin-6-amine
PubChem CID142747779
Molecular FormulaC25H29FN6O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC Name2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(2-methylpropylamino)propyl]purin-6-amine
SMILESCc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCNCC(C)C)OCO3)o1
InChIInChI=1S/C25H29FN6O3/c1-14(2)12-28-7-4-8-32-21(29-22-23(27)30-25(26)31-24(22)32)10-16-9-19-20(34-13-33-19)11-17(16)18-6-5-15(3)35-18/h5-6,9,11,14,28H,4,7-8,10,12-13H2,1-3H3,(H2,27,30,31)
InChIKeyXNFQXIFOXSWIQQ-UHFFFAOYSA-N
XLogP4.07
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-[(6-Ethenyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 139564666
8-[(6-Ethyl-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 146676689
2-Fluoro-9-[3-(propan-2-ylamino)propyl]-8-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)methyl]purin-6-amine
CID 146676688
2-Fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 25031629
1-[3-[2-[6-Amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 51347637
4-[2-[6-Amino-2-fluoro-8-[[6-(furan-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidine-1-carbaldehyde
CID 51347788
1-[4-[2-[6-Amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 51347789
5-[6-Amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide
CID 51347791
6-[6-Amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]hexanamide
CID 51347792
2-Fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 51347940
9-[3-(Tert-butylamino)propyl]-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
CID 51347941
9-(3-Aminopropyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
CID 51347942

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(2-methylpropylamino)propyl]purin-6-amine?
The IUPAC name of 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(2-methylpropylamino)propyl]purin-6-amine (CID 142747779) is 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(2-methylpropylamino)propyl]purin-6-amine.
What is the SMILES notation for 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(2-methylpropylamino)propyl]purin-6-amine?
The canonical SMILES for 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(2-methylpropylamino)propyl]purin-6-amine is Cc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCNCC(C)C)OCO3)o1.
What is the InChIKey of 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(2-methylpropylamino)propyl]purin-6-amine?
The InChIKey is XNFQXIFOXSWIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O3/c1-14(2)12-28-7-4-8-32-21(29-22-23(27)30-25(26)31-24(22)32)10-16-9-19-20(34-13-33-19)11-17(16)18-6-5-15(3)35-18/h5-6,9,11,14,28H,4,7-8,10,12-13H2,1-3H3,(H2,27,30,31).
What are the key properties of 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(2-methylpropylamino)propyl]purin-6-amine?
2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(2-methylpropylamino)propyl]purin-6-amine has a molecular weight of 480.54 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-[3-(2-methylpropylamino)propyl]purin-6-amine is sourced from PubChem (CID 142747779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).