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

C21H17ClN8O2 — CID 58173455

IUPAC7-(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESC1CN2C(CN1C3=NC4=C(C=NN4C(=C3Cl)N)C5=CC6=CC=CC=C6N=C5)C(=O)NC2=O
InChIInChI=1S/C21H17ClN8O2/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)
InChIKeyFIRWUSCJUGIQIZ-UHFFFAOYSA-N
MW448.90 g/mol
LogP1.70
Rot. Bonds2

About 7-(7-Amino-6-chloro-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-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 58173455) has the molecular formula C21H17ClN8O2 and a molecular weight of 448.90 g/mol. Its IUPAC name is 7-(7-amino-6-chloro-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-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID58173455
Molecular FormulaC21H17ClN8O2
Molecular Weight448.90 g/mol
Exact Mass448.12
IUPAC Name7-(7-amino-6-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESC1CN2C(CN1C3=NC4=C(C=NN4C(=C3Cl)N)C5=CC6=CC=CC=C6N=C5)C(=O)NC2=O
InChIInChI=1S/C21H17ClN8O2/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)
InChIKeyFIRWUSCJUGIQIZ-UHFFFAOYSA-N
XLogP1.70
TPSA122.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity772

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(7-Amino-6-chloro-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-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 58173455) is 7-(7-amino-6-chloro-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-chloro-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-chloro-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is C1CN2C(CN1C3=NC4=C(C=NN4C(=C3Cl)N)C5=CC6=CC=CC=C6N=C5)C(=O)NC2=O.
What is the InChIKey of 7-(7-Amino-6-chloro-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 FIRWUSCJUGIQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN8O2/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-chloro-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-chloro-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 448.90 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-Amino-6-chloro-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 58173455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).