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

C21H21FN6O3 — CID 51347942

IUPAC9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
SMILESCc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCN)OCO3)o1
InChIInChI=1S/C21H21FN6O3/c1-11-3-4-14(31-11)13-9-16-15(29-10-30-16)7-12(13)8-17-25-18-19(24)26-21(22)27-20(18)28(17)6-2-5-23/h3-4,7,9H,2,5-6,8,10,23H2,1H3,(H2,24,26,27)
InChIKeyNGNPZPJEDHRLKG-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.78
Rot. Bonds6

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

9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine (PubChem CID 51347942) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is 9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine.

Molecular Properties

Compound Name9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
PubChem CID51347942
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Name9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine
SMILESCc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCN)OCO3)o1
InChIInChI=1S/C21H21FN6O3/c1-11-3-4-14(31-11)13-9-16-15(29-10-30-16)7-12(13)8-17-25-18-19(24)26-21(22)27-20(18)28(17)6-2-5-23/h3-4,7,9H,2,5-6,8,10,23H2,1H3,(H2,24,26,27)
InChIKeyNGNPZPJEDHRLKG-UHFFFAOYSA-N
XLogP2.78
TPSA127.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
The IUPAC name of 9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine (CID 51347942) is 9-(3-aminopropyl)-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-aminopropyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
The canonical SMILES for 9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine is Cc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCN)OCO3)o1.
What is the InChIKey of 9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
The InChIKey is NGNPZPJEDHRLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3/c1-11-3-4-14(31-11)13-9-16-15(29-10-30-16)7-12(13)8-17-25-18-19(24)26-21(22)27-20(18)28(17)6-2-5-23/h3-4,7,9H,2,5-6,8,10,23H2,1H3,(H2,24,26,27).
What are the key properties of 9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine?
9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine has a molecular weight of 424.44 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-aminopropyl)-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-6-amine is sourced from PubChem (CID 51347942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).