2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-6,8-dione

C22H18BrN7O2 — CID 70217080

IUPAC2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-6,8-dione
SMILESNc1c(Br)c(N2CCN3C(=O)CC(=O)C3C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H18BrN7O2/c23-19-20(24)30-21(14(10-26-30)13-7-12-3-1-2-4-15(12)25-9-13)27-22(19)28-5-6-29-16(11-28)17(31)8-18(29)32/h1-4,7,9-10,16H,5-6,8,11,24H2
InChIKeyOVZKVKYNXIZTPL-UHFFFAOYSA-N
MW492.34 g/mol
LogP2.28
Rot. Bonds2

About 2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-6,8-dione

2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-6,8-dione (PubChem CID 70217080) has the molecular formula C22H18BrN7O2 and a molecular weight of 492.34 g/mol. Its IUPAC name is 2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-6,8-dione.

Molecular Properties

Compound Name2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-6,8-dione
PubChem CID70217080
Molecular FormulaC22H18BrN7O2
Molecular Weight492.34 g/mol
Exact Mass491.07
IUPAC Name2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-6,8-dione
SMILESNc1c(Br)c(N2CCN3C(=O)CC(=O)C3C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H18BrN7O2/c23-19-20(24)30-21(14(10-26-30)13-7-12-3-1-2-4-15(12)25-9-13)27-22(19)28-5-6-29-16(11-28)17(31)8-18(29)32/h1-4,7,9-10,16H,5-6,8,11,24H2
InChIKeyOVZKVKYNXIZTPL-UHFFFAOYSA-N
XLogP2.28
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-6,8-dione?
The IUPAC name of 2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-6,8-dione (CID 70217080) is 2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-6,8-dione.
What is the SMILES notation for 2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-6,8-dione?
The canonical SMILES for 2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-6,8-dione is Nc1c(Br)c(N2CCN3C(=O)CC(=O)C3C2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-6,8-dione?
The InChIKey is OVZKVKYNXIZTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN7O2/c23-19-20(24)30-21(14(10-26-30)13-7-12-3-1-2-4-15(12)25-9-13)27-22(19)28-5-6-29-16(11-28)17(31)8-18(29)32/h1-4,7,9-10,16H,5-6,8,11,24H2.
What are the key properties of 2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-6,8-dione?
2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-6,8-dione has a molecular weight of 492.34 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-6,8-dione is sourced from PubChem (CID 70217080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).