N-[(5-bromofuran-3-yl)methyl]-2-methyl-7H-purin-6-amine;ethane

C13H16BrN5O — CID 142220729

IUPACN-[(5-bromofuran-3-yl)methyl]-2-methyl-7H-purin-6-amine;ethane
SMILESCC.Cc1nc(NCc2coc(Br)c2)c2[nH]cnc2n1
InChIInChI=1S/C11H10BrN5O.C2H6/c1-6-16-10(9-11(17-6)15-5-14-9)13-3-7-2-8(12)18-4-7;1-2/h2,4-5H,3H2,1H3,(H2,13,14,15,16,17);1-2H3
InChIKeyMGYRJHQHXGTSQB-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.66
Rot. Bonds3

About N-[(5-bromofuran-3-yl)methyl]-2-methyl-7H-purin-6-amine;ethane

N-[(5-bromofuran-3-yl)methyl]-2-methyl-7H-purin-6-amine;ethane (PubChem CID 142220729) has the molecular formula C13H16BrN5O and a molecular weight of 338.21 g/mol. Its IUPAC name is N-[(5-bromofuran-3-yl)methyl]-2-methyl-7H-purin-6-amine;ethane.

Molecular Properties

Compound NameN-[(5-bromofuran-3-yl)methyl]-2-methyl-7H-purin-6-amine;ethane
PubChem CID142220729
Molecular FormulaC13H16BrN5O
Molecular Weight338.21 g/mol
Exact Mass337.05
IUPAC NameN-[(5-bromofuran-3-yl)methyl]-2-methyl-7H-purin-6-amine;ethane
SMILESCC.Cc1nc(NCc2coc(Br)c2)c2[nH]cnc2n1
InChIInChI=1S/C11H10BrN5O.C2H6/c1-6-16-10(9-11(17-6)15-5-14-9)13-3-7-2-8(12)18-4-7;1-2/h2,4-5H,3H2,1H3,(H2,13,14,15,16,17);1-2H3
InChIKeyMGYRJHQHXGTSQB-UHFFFAOYSA-N
XLogP3.66
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-3-yl)methyl]-2-methyl-7H-purin-6-amine;ethane?
The IUPAC name of N-[(5-bromofuran-3-yl)methyl]-2-methyl-7H-purin-6-amine;ethane (CID 142220729) is N-[(5-bromofuran-3-yl)methyl]-2-methyl-7H-purin-6-amine;ethane.
What is the SMILES notation for N-[(5-bromofuran-3-yl)methyl]-2-methyl-7H-purin-6-amine;ethane?
The canonical SMILES for N-[(5-bromofuran-3-yl)methyl]-2-methyl-7H-purin-6-amine;ethane is CC.Cc1nc(NCc2coc(Br)c2)c2[nH]cnc2n1.
What is the InChIKey of N-[(5-bromofuran-3-yl)methyl]-2-methyl-7H-purin-6-amine;ethane?
The InChIKey is MGYRJHQHXGTSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5O.C2H6/c1-6-16-10(9-11(17-6)15-5-14-9)13-3-7-2-8(12)18-4-7;1-2/h2,4-5H,3H2,1H3,(H2,13,14,15,16,17);1-2H3.
What are the key properties of N-[(5-bromofuran-3-yl)methyl]-2-methyl-7H-purin-6-amine;ethane?
N-[(5-bromofuran-3-yl)methyl]-2-methyl-7H-purin-6-amine;ethane has a molecular weight of 338.21 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-3-yl)methyl]-2-methyl-7H-purin-6-amine;ethane is sourced from PubChem (CID 142220729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).