5-bromo-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine

C20H23BrN4O — CID 11546137

IUPAC5-bromo-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine
SMILESC[C@@H]1CCCN1CCc1cc2cc(CNc3ncc(Br)cn3)ccc2o1
InChIInChI=1S/C20H23BrN4O/c1-14-3-2-7-25(14)8-6-18-10-16-9-15(4-5-19(16)26-18)11-22-20-23-12-17(21)13-24-20/h4-5,9-10,12-14H,2-3,6-8,11H2,1H3,(H,22,23,24)/t14-/m1/s1
InChIKeyQAQUPWNQCHYROD-CQSZACIVSA-N
MW415.34 g/mol
LogP4.62
Rot. Bonds6

About 5-bromo-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine

5-bromo-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine (PubChem CID 11546137) has the molecular formula C20H23BrN4O and a molecular weight of 415.34 g/mol. Its IUPAC name is 5-bromo-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine
PubChem CID11546137
Molecular FormulaC20H23BrN4O
Molecular Weight415.34 g/mol
Exact Mass414.11
IUPAC Name5-bromo-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine
SMILESC[C@@H]1CCCN1CCc1cc2cc(CNc3ncc(Br)cn3)ccc2o1
InChIInChI=1S/C20H23BrN4O/c1-14-3-2-7-25(14)8-6-18-10-16-9-15(4-5-19(16)26-18)11-22-20-23-12-17(21)13-24-20/h4-5,9-10,12-14H,2-3,6-8,11H2,1H3,(H,22,23,24)/t14-/m1/s1
InChIKeyQAQUPWNQCHYROD-CQSZACIVSA-N
XLogP4.62
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine (CID 11546137) is 5-bromo-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine is C[C@@H]1CCCN1CCc1cc2cc(CNc3ncc(Br)cn3)ccc2o1.
What is the InChIKey of 5-bromo-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine?
The InChIKey is QAQUPWNQCHYROD-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23BrN4O/c1-14-3-2-7-25(14)8-6-18-10-16-9-15(4-5-19(16)26-18)11-22-20-23-12-17(21)13-24-20/h4-5,9-10,12-14H,2-3,6-8,11H2,1H3,(H,22,23,24)/t14-/m1/s1.
What are the key properties of 5-bromo-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine?
5-bromo-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine has a molecular weight of 415.34 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 11546137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).