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

C22H19BrN8O2 — CID 58173546

IUPAC7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESNc1c(Br)c(CN2CCN3C(=O)NC(=O)C3C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H19BrN8O2/c23-18-16(10-29-5-6-30-17(11-29)21(32)28-22(30)33)27-20-14(9-26-31(20)19(18)24)13-7-12-3-1-2-4-15(12)25-8-13/h1-4,7-9,17H,5-6,10-11,24H2,(H,28,32,33)
InChIKeyOMWAHEABZOAKIR-UHFFFAOYSA-N
MW507.35 g/mol
LogP2.03
Rot. Bonds3

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

7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 58173546) has the molecular formula C22H19BrN8O2 and a molecular weight of 507.35 g/mol. Its IUPAC name is 7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID58173546
Molecular FormulaC22H19BrN8O2
Molecular Weight507.35 g/mol
Exact Mass506.08
IUPAC Name7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESNc1c(Br)c(CN2CCN3C(=O)NC(=O)C3C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H19BrN8O2/c23-18-16(10-29-5-6-30-17(11-29)21(32)28-22(30)33)27-20-14(9-26-31(20)19(18)24)13-7-12-3-1-2-4-15(12)25-8-13/h1-4,7-9,17H,5-6,10-11,24H2,(H,28,32,33)
InChIKeyOMWAHEABZOAKIR-UHFFFAOYSA-N
XLogP2.03
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of 7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 58173546) is 7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for 7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for 7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is Nc1c(Br)c(CN2CCN3C(=O)NC(=O)C3C2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is OMWAHEABZOAKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN8O2/c23-18-16(10-29-5-6-30-17(11-29)21(32)28-22(30)33)27-20-14(9-26-31(20)19(18)24)13-7-12-3-1-2-4-15(12)25-8-13/h1-4,7-9,17H,5-6,10-11,24H2,(H,28,32,33).
What are the key properties of 7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 507.35 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 58173546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).