8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine

C18H15BrFN5O2 — CID 11539274

IUPAC8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Cc2cc3c(cc2Br)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C18H15BrFN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(20)24-17(15)25)7-10-6-12-13(8-11(10)19)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)
InChIKeyQGPOJWKORWNCCI-UHFFFAOYSA-N
MW432.25 g/mol
LogP3.04
Rot. Bonds5

About 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine

8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine (PubChem CID 11539274) has the molecular formula C18H15BrFN5O2 and a molecular weight of 432.25 g/mol. Its IUPAC name is 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine.

Molecular Properties

Compound Name8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine
PubChem CID11539274
Molecular FormulaC18H15BrFN5O2
Molecular Weight432.25 g/mol
Exact Mass431.04
IUPAC Name8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Cc2cc3c(cc2Br)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C18H15BrFN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(20)24-17(15)25)7-10-6-12-13(8-11(10)19)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24)
InChIKeyQGPOJWKORWNCCI-UHFFFAOYSA-N
XLogP3.04
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.25
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine?
The IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine (CID 11539274) is 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine.
What is the SMILES notation for 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine?
The canonical SMILES for 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine is C#CCCCn1c(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-pent-4-ynylpurin-6-amine?
The InChIKey is QGPOJWKORWNCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN5O2/c1-2-3-4-5-25-14(22-15-16(21)23-18(20)24-17(15)25)7-10-6-12-13(8-11(10)19)27-9-26-12/h1,6,8H,3-5,7,9H2,(H2,21,23,24).
What are the key properties of 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine?
8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine has a molecular weight of 432.25 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine is sourced from PubChem (CID 11539274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).