8-[[6-(aziridin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoropurin-6-amine

C23H30FN7O2 — CID 122667997

IUPAC8-[[6-(aziridin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoropurin-6-amine
SMILESCC(C)(C)CNCCn1c(Cc2cc3c(cc2N2CC2)OCCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C23H30FN7O2/c1-23(2,3)13-26-4-5-31-18(27-19-20(25)28-22(24)29-21(19)31)11-14-10-16-17(33-9-8-32-16)12-15(14)30-6-7-30/h10,12,26H,4-9,11,13H2,1-3H3,(H2,25,28,29)
InChIKeyHNUFZVVTIKXARX-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.37
Rot. Bonds7

About 8-[[6-(aziridin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoropurin-6-amine

8-[[6-(aziridin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoropurin-6-amine (PubChem CID 122667997) has the molecular formula C23H30FN7O2 and a molecular weight of 455.54 g/mol. Its IUPAC name is 8-[[6-(aziridin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoropurin-6-amine.

Molecular Properties

Compound Name8-[[6-(aziridin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoropurin-6-amine
PubChem CID122667997
Molecular FormulaC23H30FN7O2
Molecular Weight455.54 g/mol
Exact Mass455.24
IUPAC Name8-[[6-(aziridin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoropurin-6-amine
SMILESCC(C)(C)CNCCn1c(Cc2cc3c(cc2N2CC2)OCCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C23H30FN7O2/c1-23(2,3)13-26-4-5-31-18(27-19-20(25)28-22(24)29-21(19)31)11-14-10-16-17(33-9-8-32-16)12-15(14)30-6-7-30/h10,12,26H,4-9,11,13H2,1-3H3,(H2,25,28,29)
InChIKeyHNUFZVVTIKXARX-UHFFFAOYSA-N
XLogP2.37
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(5-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-6-amine
CID 71230115
9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)methyl]purin-6-amine
CID 67115848
N-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide
CID 167039880
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
9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoro-8-[[6-(furan-2-yl)-2H-benzotriazol-5-yl]methyl]purin-6-amine
CID 122667925
9-[3-(tert-butylamino)propyl]-2-fluoro-8-[(6-(131I)iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
CID 90364135
4-[2-[6-amino-8-[(6-cyclopentyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluoropurin-9-yl]ethyl]piperidine-1-carbaldehyde
CID 122667919
N-[2-[6-amino-2-fluoro-8-[(5-iodo-2,3-dihydro-1-benzofuran-6-yl)methyl]purin-9-yl]ethyl]methanesulfonamide
CID 70855729
2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-[4-(methylamino)butyl]purin-6-amine
CID 90085117
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
N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]-2-hydroxy-2-methylpropanamide
CID 90072711

Frequently Asked Questions

What is the IUPAC name of 8-[[6-(aziridin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoropurin-6-amine?
The IUPAC name of 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) is 8-[[6-(aziridin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoropurin-6-amine.
What is the SMILES notation for 8-[[6-(aziridin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoropurin-6-amine?
The canonical SMILES for 8-[[6-(aziridin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoropurin-6-amine is CC(C)(C)CNCCn1c(Cc2cc3c(cc2N2CC2)OCCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of 8-[[6-(aziridin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoropurin-6-amine?
The InChIKey is HNUFZVVTIKXARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN7O2/c1-23(2,3)13-26-4-5-31-18(27-19-20(25)28-22(24)29-21(19)31)11-14-10-16-17(33-9-8-32-16)12-15(14)30-6-7-30/h10,12,26H,4-9,11,13H2,1-3H3,(H2,25,28,29).
What are the key properties of 8-[[6-(aziridin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoropurin-6-amine?
8-[[6-(aziridin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoropurin-6-amine has a molecular weight of 455.54 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-(aziridin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]-9-[2-(2,2-dimethylpropylamino)ethyl]-2-fluoropurin-6-amine is sourced from PubChem (CID 122667997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).