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

C25H27FN6O3 — CID 123666983

IUPAC2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-(2-piperidin-3-ylethyl)purin-6-amine
SMILESCc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCC2CCCNC2)OCO3)o1
InChIInChI=1S/C25H27FN6O3/c1-14-4-5-18(35-14)17-11-20-19(33-13-34-20)9-16(17)10-21-29-22-23(27)30-25(26)31-24(22)32(21)8-6-15-3-2-7-28-12-15/h4-5,9,11,15,28H,2-3,6-8,10,12-13H2,1H3,(H2,27,30,31)
InChIKeyCEJHQPNLRRBIAP-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.83
Rot. Bonds6

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

2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-(2-piperidin-3-ylethyl)purin-6-amine (PubChem CID 123666983) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-(2-piperidin-3-ylethyl)purin-6-amine.

Molecular Properties

Compound Name2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-(2-piperidin-3-ylethyl)purin-6-amine
PubChem CID123666983
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Name2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-(2-piperidin-3-ylethyl)purin-6-amine
SMILESCc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCC2CCCNC2)OCO3)o1
InChIInChI=1S/C25H27FN6O3/c1-14-4-5-18(35-14)17-11-20-19(33-13-34-20)9-16(17)10-21-29-22-23(27)30-25(26)31-24(22)32(21)8-6-15-3-2-7-28-12-15/h4-5,9,11,15,28H,2-3,6-8,10,12-13H2,1H3,(H2,27,30,31)
InChIKeyCEJHQPNLRRBIAP-UHFFFAOYSA-N
XLogP3.83
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-(2-piperidin-3-ylethyl)purin-6-amine?
The IUPAC name of 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-(2-piperidin-3-ylethyl)purin-6-amine (CID 123666983) is 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-(2-piperidin-3-ylethyl)purin-6-amine.
What is the SMILES notation for 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-(2-piperidin-3-ylethyl)purin-6-amine?
The canonical SMILES for 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-(2-piperidin-3-ylethyl)purin-6-amine is Cc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCC2CCCNC2)OCO3)o1.
What is the InChIKey of 2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-(2-piperidin-3-ylethyl)purin-6-amine?
The InChIKey is CEJHQPNLRRBIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-14-4-5-18(35-14)17-11-20-19(33-13-34-20)9-16(17)10-21-29-22-23(27)30-25(26)31-24(22)32(21)8-6-15-3-2-7-28-12-15/h4-5,9,11,15,28H,2-3,6-8,10,12-13H2,1H3,(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-(2-piperidin-3-ylethyl)purin-6-amine?
2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]-9-(2-piperidin-3-ylethyl)purin-6-amine has a molecular weight of 478.53 g/mol, XLogP of 3.83, 6 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-(2-piperidin-3-ylethyl)purin-6-amine is sourced from PubChem (CID 123666983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).