8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine

C19H22BrFN6O2 — CID 146676687

IUPAC8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Cc2cc3c(cc2Br)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C19H22BrFN6O2/c1-10(2)23-4-3-5-27-15(24-16-17(22)25-19(21)26-18(16)27)7-11-6-13-14(8-12(11)20)29-9-28-13/h6,8,10,23H,3-5,7,9H2,1-2H3,(H2,22,25,26)
InChIKeyXTJIWMMTEAXVFI-UHFFFAOYSA-N
MW465.33 g/mol
LogP3.02
Rot. Bonds7

About 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine

8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 146676687) has the molecular formula C19H22BrFN6O2 and a molecular weight of 465.33 g/mol. Its IUPAC name is 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Name8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID146676687
Molecular FormulaC19H22BrFN6O2
Molecular Weight465.33 g/mol
Exact Mass464.10
IUPAC Name8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESCC(C)NCCCn1c(Cc2cc3c(cc2Br)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C19H22BrFN6O2/c1-10(2)23-4-3-5-27-15(24-16-17(22)25-19(21)26-18(16)27)7-11-6-13-14(8-12(11)20)29-9-28-13/h6,8,10,23H,3-5,7,9H2,1-2H3,(H2,22,25,26)
InChIKeyXTJIWMMTEAXVFI-UHFFFAOYSA-N
XLogP3.02
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

ethane;2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 145160011
2-fluoro-8-[(6-iodo-2-methyl-1,3-benzodioxol-5-yl)methyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 126656104
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
3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-methylpropane-1-sulfonamide
CID 90072716
9-(3-aminopropyl)-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
CID 86713738
2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]-9-nonylpurin-6-amine
CID 59708820
9-[3-[ethyl(propan-2-yl)amino]propyl]-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-6-amine
CID 130350660
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
9-[3-(cyclopropylmethylamino)propyl]-8-[(6-ethynyl-1,3-benzodioxol-5-yl)methyl]-2-fluoropurin-6-amine
CID 121353257
3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]-N-propan-2-ylpropanamide
CID 90072979
N-[2-[6-amino-2-fluoro-8-[(6-methyl-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]formamide
CID 167039880

Frequently Asked Questions

What is the IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 146676687) is 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine is CC(C)NCCCn1c(Cc2cc3c(cc2Br)OCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is XTJIWMMTEAXVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN6O2/c1-10(2)23-4-3-5-27-15(24-16-17(22)25-19(21)26-18(16)27)7-11-6-13-14(8-12(11)20)29-9-28-13/h6,8,10,23H,3-5,7,9H2,1-2H3,(H2,22,25,26).
What are the key properties of 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 465.33 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 146676687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).