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

C22H19BrN8O2 — CID 58173265

IUPAC7-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCN1C(=O)C2CN(c3nc4c(-c5cnc6ccccc6c5)cnn4c(N)c3Br)CCN2C1=O
InChIInChI=1S/C22H19BrN8O2/c1-28-21(32)16-11-29(6-7-30(16)22(28)33)20-17(23)18(24)31-19(27-20)14(10-26-31)13-8-12-4-2-3-5-15(12)25-9-13/h2-5,8-10,16H,6-7,11,24H2,1H3
InChIKeyDTRBOINYVRXGAN-UHFFFAOYSA-N
MW507.35 g/mol
LogP2.37
Rot. Bonds2

About 7-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2-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)-2-methyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 58173265) 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)-2-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)-2-methyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID58173265
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)-2-methyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCN1C(=O)C2CN(c3nc4c(-c5cnc6ccccc6c5)cnn4c(N)c3Br)CCN2C1=O
InChIInChI=1S/C22H19BrN8O2/c1-28-21(32)16-11-29(6-7-30(16)22(28)33)20-17(23)18(24)31-19(27-20)14(10-26-31)13-8-12-4-2-3-5-15(12)25-9-13/h2-5,8-10,16H,6-7,11,24H2,1H3
InChIKeyDTRBOINYVRXGAN-UHFFFAOYSA-N
XLogP2.37
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
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)-2-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)-2-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)-2-methyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 58173265) is 7-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2-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)-2-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)-2-methyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is CN1C(=O)C2CN(c3nc4c(-c5cnc6ccccc6c5)cnn4c(N)c3Br)CCN2C1=O.
What is the InChIKey of 7-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is DTRBOINYVRXGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN8O2/c1-28-21(32)16-11-29(6-7-30(16)22(28)33)20-17(23)18(24)31-19(27-20)14(10-26-31)13-8-12-4-2-3-5-15(12)25-9-13/h2-5,8-10,16H,6-7,11,24H2,1H3.
What are the key properties of 7-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2-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)-2-methyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 507.35 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 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)-2-methyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 58173265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).