3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C15H13Br2N5O — CID 133473855

IUPAC3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(Br)c2c(NCc3cc(Br)cc4c3OCC4)ncnc21
InChIInChI=1S/C15H13Br2N5O/c1-22-15-11(13(17)21-22)14(19-7-20-15)18-6-9-5-10(16)4-8-2-3-23-12(8)9/h4-5,7H,2-3,6H2,1H3,(H,18,19,20)
InChIKeyMTLQUNWURVWCGT-UHFFFAOYSA-N
MW439.11 g/mol
LogP3.44
Rot. Bonds3

About 3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 133473855) has the molecular formula C15H13Br2N5O and a molecular weight of 439.11 g/mol. Its IUPAC name is 3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID133473855
Molecular FormulaC15H13Br2N5O
Molecular Weight439.11 g/mol
Exact Mass436.95
IUPAC Name3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(Br)c2c(NCc3cc(Br)cc4c3OCC4)ncnc21
InChIInChI=1S/C15H13Br2N5O/c1-22-15-11(13(17)21-22)14(19-7-20-15)18-6-9-5-10(16)4-8-2-3-23-12(8)9/h4-5,7H,2-3,6H2,1H3,(H,18,19,20)
InChIKeyMTLQUNWURVWCGT-UHFFFAOYSA-N
XLogP3.44
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.11
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

4-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-ethylpyrimidine-4,6-diamine
CID 104703609
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methyl-5-nitroimidazol-4-amine
CID 104703154
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133473812
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrimidine-2,5-diamine
CID 104702051
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-chloro-3-fluoropyridin-2-amine
CID 104703166
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1H-pyrimidin-6-one
CID 136976924
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methylpyridin-2-amine
CID 104703077
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine
CID 104703145
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 104757989
3-bromo-1-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 133312687
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-N-methylpyrazine-2,6-diamine
CID 104703596
5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine
CID 104703615

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 133473855) is 3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cn1nc(Br)c2c(NCc3cc(Br)cc4c3OCC4)ncnc21.
What is the InChIKey of 3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MTLQUNWURVWCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2N5O/c1-22-15-11(13(17)21-22)14(19-7-20-15)18-6-9-5-10(16)4-8-2-3-23-12(8)9/h4-5,7H,2-3,6H2,1H3,(H,18,19,20).
What are the key properties of 3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 439.11 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 133473855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).