2-fluoro-8-[[6-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine

C25H29FN6O3 — CID 122668036

IUPAC2-fluoro-8-[[6-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
SMILESCc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCNCC(C)C)OCCO3)o1
InChIInChI=1S/C25H29FN6O3/c1-14(2)13-28-6-7-32-21(29-22-23(27)30-25(26)31-24(22)32)11-16-10-19-20(34-9-8-33-19)12-17(16)18-5-4-15(3)35-18/h4-5,10,12,14,28H,6-9,11,13H2,1-3H3,(H2,27,30,31)
InChIKeyDJRAHOMUECSKSG-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.72
Rot. Bonds8

About 2-fluoro-8-[[6-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine

2-fluoro-8-[[6-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine (PubChem CID 122668036) 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)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine.

Molecular Properties

Compound Name2-fluoro-8-[[6-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
PubChem CID122668036
Molecular FormulaC25H29FN6O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC Name2-fluoro-8-[[6-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
SMILESCc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCNCC(C)C)OCCO3)o1
InChIInChI=1S/C25H29FN6O3/c1-14(2)13-28-6-7-32-21(29-22-23(27)30-25(26)31-24(22)32)11-16-10-19-20(34-9-8-33-19)12-17(16)18-5-4-15(3)35-18/h4-5,10,12,14,28H,6-9,11,13H2,1-3H3,(H2,27,30,31)
InChIKeyDJRAHOMUECSKSG-UHFFFAOYSA-N
XLogP3.72
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-fluoro-8-[[6-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

8-[[6-(aziridin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoropurin-6-amine
CID 122667997
N-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide
CID 167039880
3-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-(2-methylpropyl)propanamide
CID 167039877
9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-6-amine
CID 71230115
2-fluoro-8-[(6-iodo-2,3-dihydro-1-benzothiophen-5-yl)methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine
CID 122667894
ethane;2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 145160011
8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 146676687
2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine
CID 90085117
9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
CID 90364135
2-[6-amino-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]-N-propan-2-ylethanesulfonamide
CID 167039631
9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-2H-benzotriazol-5-yl]methyl]purin-6-amine
CID 122667925
N-[2-[6-amino-2-fluoro-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]ethyl]methanesulfonamide
CID 70855729

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-8-[[6-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?
The IUPAC name of 2-fluoro-8-[[6-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine (CID 122668036) is 2-fluoro-8-[[6-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine.
What is the SMILES notation for 2-fluoro-8-[[6-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?
The canonical SMILES for 2-fluoro-8-[[6-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine is Cc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCNCC(C)C)OCCO3)o1.
What is the InChIKey of 2-fluoro-8-[[6-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?
The InChIKey is DJRAHOMUECSKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O3/c1-14(2)13-28-6-7-32-21(29-22-23(27)30-25(26)31-24(22)32)11-16-10-19-20(34-9-8-33-19)12-17(16)18-5-4-15(3)35-18/h4-5,10,12,14,28H,6-9,11,13H2,1-3H3,(H2,27,30,31).
What are the key properties of 2-fluoro-8-[[6-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine?
2-fluoro-8-[[6-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine has a molecular weight of 480.54 g/mol, XLogP of 3.72, 8 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)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine is sourced from PubChem (CID 122668036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).