2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione

C22H19BrN8O2 — CID 46945157

IUPAC2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione
SMILESNc1c(Br)c(N2CCN3C(=O)NC(=O)CC3C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H19BrN8O2/c23-18-19(24)31-20(15(10-26-31)13-7-12-3-1-2-4-16(12)25-9-13)28-21(18)29-5-6-30-14(11-29)8-17(32)27-22(30)33/h1-4,7,9-10,14H,5-6,8,11,24H2,(H,27,32,33)
InChIKeyCEAXUXQNIQEWCQ-UHFFFAOYSA-N
MW507.35 g/mol
LogP2.42
Rot. Bonds2

About 2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione

2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione (PubChem CID 46945157) has the molecular formula C22H19BrN8O2 and a molecular weight of 507.35 g/mol. Its IUPAC name is 2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione.

Molecular Properties

Compound Name2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione
PubChem CID46945157
Molecular FormulaC22H19BrN8O2
Molecular Weight507.35 g/mol
Exact Mass506.08
IUPAC Name2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione
SMILESNc1c(Br)c(N2CCN3C(=O)NC(=O)CC3C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H19BrN8O2/c23-18-19(24)31-20(15(10-26-31)13-7-12-3-1-2-4-16(12)25-9-13)28-21(18)29-5-6-30-14(11-29)8-17(32)27-22(30)33/h1-4,7,9-10,14H,5-6,8,11,24H2,(H,27,32,33)
InChIKeyCEAXUXQNIQEWCQ-UHFFFAOYSA-N
XLogP2.42
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione with MolForge

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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)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione?
The IUPAC name of 2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione (CID 46945157) is 2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione.
What is the SMILES notation for 2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione?
The canonical SMILES for 2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione is Nc1c(Br)c(N2CCN3C(=O)NC(=O)CC3C2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione?
The InChIKey is CEAXUXQNIQEWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN8O2/c23-18-19(24)31-20(15(10-26-31)13-7-12-3-1-2-4-16(12)25-9-13)28-21(18)29-5-6-30-14(11-29)8-17(32)27-22(30)33/h1-4,7,9-10,14H,5-6,8,11,24H2,(H,27,32,33).
What are the key properties of 2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione?
2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione has a molecular weight of 507.35 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 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)-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-c]pyrimidine-6,8-dione is sourced from PubChem (CID 46945157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).