7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C22H19BrN8O2 — CID 58173558

IUPAC7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESNc1c(Br)c(CN2CCC3(C2)NC(=O)NC3=O)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H19BrN8O2/c23-17-16(10-30-6-5-22(11-30)20(32)28-21(33)29-22)27-19-14(9-26-31(19)18(17)24)13-7-12-3-1-2-4-15(12)25-8-13/h1-4,7-9H,5-6,10-11,24H2,(H2,28,29,32,33)
InChIKeyQDUHJOZLFVAUIT-UHFFFAOYSA-N
MW507.35 g/mol
LogP2.07
Rot. Bonds3

About 7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione

7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 58173558) 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]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID58173558
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]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESNc1c(Br)c(CN2CCC3(C2)NC(=O)NC3=O)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C22H19BrN8O2/c23-17-16(10-30-6-5-22(11-30)20(32)28-21(33)29-22)27-19-14(9-26-31(19)18(17)24)13-7-12-3-1-2-4-15(12)25-8-13/h1-4,7-9H,5-6,10-11,24H2,(H2,28,29,32,33)
InChIKeyQDUHJOZLFVAUIT-UHFFFAOYSA-N
XLogP2.07
TPSA130.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.35
LogP ≤ 52.07
H-Bond Donors ≤ 53
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]-1,3,7-triazaspiro[4.4]nonane-2,4-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]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 58173558) is 7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is Nc1c(Br)c(CN2CCC3(C2)NC(=O)NC3=O)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is QDUHJOZLFVAUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN8O2/c23-17-16(10-30-6-5-22(11-30)20(32)28-21(33)29-22)27-19-14(9-26-31(19)18(17)24)13-7-12-3-1-2-4-15(12)25-8-13/h1-4,7-9H,5-6,10-11,24H2,(H2,28,29,32,33).
What are the key properties of 7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
7-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 507.35 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 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]-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 58173558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).