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

C25H29FN6O3 — CID 51347941

IUPAC9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
SMILESCc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCNC(C)(C)C)OCO3)o1
InChIInChI=1S/C25H29FN6O3/c1-14-6-7-17(35-14)16-12-19-18(33-13-34-19)10-15(16)11-20-29-21-22(27)30-24(26)31-23(21)32(20)9-5-8-28-25(2,3)4/h6-7,10,12,28H,5,8-9,11,13H2,1-4H3,(H2,27,30,31)
InChIKeyONIPFSPBFSJZEJ-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.21
Rot. Bonds7

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

9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine (PubChem CID 51347941) has the molecular formula C25H29FN6O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
PubChem CID51347941
Molecular FormulaC25H29FN6O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC Name9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
SMILESCc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCNC(C)(C)C)OCO3)o1
InChIInChI=1S/C25H29FN6O3/c1-14-6-7-17(35-14)16-12-19-18(33-13-34-19)10-15(16)11-20-29-21-22(27)30-24(26)31-23(21)32(20)9-5-8-28-25(2,3)4/h6-7,10,12,28H,5,8-9,11,13H2,1-4H3,(H2,27,30,31)
InChIKeyONIPFSPBFSJZEJ-UHFFFAOYSA-N
XLogP4.21
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
The IUPAC name of 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine (CID 51347941) is 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine.
What is the SMILES notation for 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
The canonical SMILES for 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine is Cc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCNC(C)(C)C)OCO3)o1.
What is the InChIKey of 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
The InChIKey is ONIPFSPBFSJZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O3/c1-14-6-7-17(35-14)16-12-19-18(33-13-34-19)10-15(16)11-20-29-21-22(27)30-24(26)31-23(21)32(20)9-5-8-28-25(2,3)4/h6-7,10,12,28H,5,8-9,11,13H2,1-4H3,(H2,27,30,31).
What are the key properties of 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine has a molecular weight of 480.54 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(tert-butylamino)propyl]-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine is sourced from PubChem (CID 51347941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).