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

C21H17BrN8O2 — CID 58173410

IUPAC7-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESNc1c(Br)c(N2CCN3C(=O)NC(=O)C3C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C21H17BrN8O2/c22-16-17(23)30-18(13(9-25-30)12-7-11-3-1-2-4-14(11)24-8-12)26-19(16)28-5-6-29-15(10-28)20(31)27-21(29)32/h1-4,7-9,15H,5-6,10,23H2,(H,27,31,32)
InChIKeyLEQHZBHKCOLAMV-UHFFFAOYSA-N
MW493.33 g/mol
LogP2.03
Rot. Bonds2

About 7-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-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)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 58173410) has the molecular formula C21H17BrN8O2 and a molecular weight of 493.33 g/mol. Its IUPAC name is 7-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-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)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID58173410
Molecular FormulaC21H17BrN8O2
Molecular Weight493.33 g/mol
Exact Mass492.07
IUPAC Name7-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESNc1c(Br)c(N2CCN3C(=O)NC(=O)C3C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C21H17BrN8O2/c22-16-17(23)30-18(13(9-25-30)12-7-11-3-1-2-4-14(11)24-8-12)26-19(16)28-5-6-29-15(10-28)20(31)27-21(29)32/h1-4,7-9,15H,5-6,10,23H2,(H,27,31,32)
InChIKeyLEQHZBHKCOLAMV-UHFFFAOYSA-N
XLogP2.03
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.33
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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)-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)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 58173410) is 7-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-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)-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)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is Nc1c(Br)c(N2CCN3C(=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)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is LEQHZBHKCOLAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN8O2/c22-16-17(23)30-18(13(9-25-30)12-7-11-3-1-2-4-14(11)24-8-12)26-19(16)28-5-6-29-15(10-28)20(31)27-21(29)32/h1-4,7-9,15H,5-6,10,23H2,(H,27,31,32).
What are the key properties of 7-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-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)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 493.33 g/mol, XLogP of 2.03, 2 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)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 58173410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).