(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C21H17BrN4O2 — CID 58416363

IUPAC(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC1c2ccc(-c3ccco3)cc2CCN1C(=O)c1cc2ncc(Br)cn2n1
InChIInChI=1S/C21H17BrN4O2/c1-13-17-5-4-15(19-3-2-8-28-19)9-14(17)6-7-25(13)21(27)18-10-20-23-11-16(22)12-26(20)24-18/h2-5,8-13H,6-7H2,1H3
InChIKeyNHCUMJCUMAFRMY-UHFFFAOYSA-N
MW437.30 g/mol
LogP4.51
Rot. Bonds2

About (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 58416363) has the molecular formula C21H17BrN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID58416363
Molecular FormulaC21H17BrN4O2
Molecular Weight437.30 g/mol
Exact Mass436.05
IUPAC Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC1c2ccc(-c3ccco3)cc2CCN1C(=O)c1cc2ncc(Br)cn2n1
InChIInChI=1S/C21H17BrN4O2/c1-13-17-5-4-15(19-3-2-8-28-19)9-14(17)6-7-25(13)21(27)18-10-20-23-11-16(22)12-26(20)24-18/h2-5,8-13H,6-7H2,1H3
InChIKeyNHCUMJCUMAFRMY-UHFFFAOYSA-N
XLogP4.51
TPSA63.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 58416363) is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC1c2ccc(-c3ccco3)cc2CCN1C(=O)c1cc2ncc(Br)cn2n1.
What is the InChIKey of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is NHCUMJCUMAFRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2/c1-13-17-5-4-15(19-3-2-8-28-19)9-14(17)6-7-25(13)21(27)18-10-20-23-11-16(22)12-26(20)24-18/h2-5,8-13H,6-7H2,1H3.
What are the key properties of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 437.30 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-[6-(furan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 58416363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).