(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-hydroxy-2,6-dimethyl-8,9-dihydro-6H-pyrrolo[3,4-f]isoquinolin-7-yl)methanone

C20H18BrN5O2 — CID 91257618

IUPAC(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-hydroxy-2,6-dimethyl-8,9-dihydro-6H-pyrrolo[3,4-f]isoquinolin-7-yl)methanone
SMILESCC1c2ccc3cn(C)c(O)c3c2CCN1C(=O)c1cc2ncc(Br)cn2n1
InChIInChI=1S/C20H18BrN5O2/c1-11-14-4-3-12-9-24(2)20(28)18(12)15(14)5-6-25(11)19(27)16-7-17-22-8-13(21)10-26(17)23-16/h3-4,7-11,28H,5-6H2,1-2H3
InChIKeyZIVIZDMELZRZGD-UHFFFAOYSA-N
MW440.30 g/mol
LogP3.45
Rot. Bonds1

About (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-hydroxy-2,6-dimethyl-8,9-dihydro-6H-pyrrolo[3,4-f]isoquinolin-7-yl)methanone

(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-hydroxy-2,6-dimethyl-8,9-dihydro-6H-pyrrolo[3,4-f]isoquinolin-7-yl)methanone (PubChem CID 91257618) has the molecular formula C20H18BrN5O2 and a molecular weight of 440.30 g/mol. Its IUPAC name is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-hydroxy-2,6-dimethyl-8,9-dihydro-6H-pyrrolo[3,4-f]isoquinolin-7-yl)methanone.

Molecular Properties

Compound Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-hydroxy-2,6-dimethyl-8,9-dihydro-6H-pyrrolo[3,4-f]isoquinolin-7-yl)methanone
PubChem CID91257618
Molecular FormulaC20H18BrN5O2
Molecular Weight440.30 g/mol
Exact Mass439.06
IUPAC Name(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-hydroxy-2,6-dimethyl-8,9-dihydro-6H-pyrrolo[3,4-f]isoquinolin-7-yl)methanone
SMILESCC1c2ccc3cn(C)c(O)c3c2CCN1C(=O)c1cc2ncc(Br)cn2n1
InChIInChI=1S/C20H18BrN5O2/c1-11-14-4-3-12-9-24(2)20(28)18(12)15(14)5-6-25(11)19(27)16-7-17-22-8-13(21)10-26(17)23-16/h3-4,7-11,28H,5-6H2,1-2H3
InChIKeyZIVIZDMELZRZGD-UHFFFAOYSA-N
XLogP3.45
TPSA75.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-hydroxy-2,6-dimethyl-8,9-dihydro-6H-pyrrolo[3,4-f]isoquinolin-7-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-hydroxy-2,6-dimethyl-8,9-dihydro-6H-pyrrolo[3,4-f]isoquinolin-7-yl)methanone?
The IUPAC name of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-hydroxy-2,6-dimethyl-8,9-dihydro-6H-pyrrolo[3,4-f]isoquinolin-7-yl)methanone (CID 91257618) is (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-hydroxy-2,6-dimethyl-8,9-dihydro-6H-pyrrolo[3,4-f]isoquinolin-7-yl)methanone.
What is the SMILES notation for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-hydroxy-2,6-dimethyl-8,9-dihydro-6H-pyrrolo[3,4-f]isoquinolin-7-yl)methanone?
The canonical SMILES for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-hydroxy-2,6-dimethyl-8,9-dihydro-6H-pyrrolo[3,4-f]isoquinolin-7-yl)methanone is CC1c2ccc3cn(C)c(O)c3c2CCN1C(=O)c1cc2ncc(Br)cn2n1.
What is the InChIKey of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-hydroxy-2,6-dimethyl-8,9-dihydro-6H-pyrrolo[3,4-f]isoquinolin-7-yl)methanone?
The InChIKey is ZIVIZDMELZRZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O2/c1-11-14-4-3-12-9-24(2)20(28)18(12)15(14)5-6-25(11)19(27)16-7-17-22-8-13(21)10-26(17)23-16/h3-4,7-11,28H,5-6H2,1-2H3.
What are the key properties of (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-hydroxy-2,6-dimethyl-8,9-dihydro-6H-pyrrolo[3,4-f]isoquinolin-7-yl)methanone?
(6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-hydroxy-2,6-dimethyl-8,9-dihydro-6H-pyrrolo[3,4-f]isoquinolin-7-yl)methanone has a molecular weight of 440.30 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromopyrazolo[1,5-a]pyrimidin-2-yl)-(1-hydroxy-2,6-dimethyl-8,9-dihydro-6H-pyrrolo[3,4-f]isoquinolin-7-yl)methanone is sourced from PubChem (CID 91257618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).