1-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-3-one

C21H19BrN6O — CID 148943312

IUPAC1-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-3-one
SMILESNc1c(Br)c(CN2CCCC(=O)C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C21H19BrN6O/c22-19-18(12-27-7-3-5-15(29)11-27)26-21-16(10-25-28(21)20(19)23)14-8-13-4-1-2-6-17(13)24-9-14/h1-2,4,6,8-10H,3,5,7,11-12,23H2
InChIKeyPOILIQBFFBSDME-UHFFFAOYSA-N
MW451.33 g/mol
LogP3.45
Rot. Bonds3

About 1-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-3-one

1-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-3-one (PubChem CID 148943312) has the molecular formula C21H19BrN6O and a molecular weight of 451.33 g/mol. Its IUPAC name is 1-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-3-one.

Molecular Properties

Compound Name1-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-3-one
PubChem CID148943312
Molecular FormulaC21H19BrN6O
Molecular Weight451.33 g/mol
Exact Mass450.08
IUPAC Name1-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-3-one
SMILESNc1c(Br)c(CN2CCCC(=O)C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C21H19BrN6O/c22-19-18(12-27-7-3-5-15(29)11-27)26-21-16(10-25-28(21)20(19)23)14-8-13-4-1-2-6-17(13)24-9-14/h1-2,4,6,8-10H,3,5,7,11-12,23H2
InChIKeyPOILIQBFFBSDME-UHFFFAOYSA-N
XLogP3.45
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-3-one with MolForge

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Related Compounds

6-bromo-5-[(heptan-4-ylamino)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 70214020
6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)oxy-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 70214255
2-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazine-6,8-dione
CID 70217080
2-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-4-hydroxypiperidin-4-yl]acetic acid
CID 58173501
(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl-(3-methoxyoxan-4-yl)-dimethylazanium
CID 90713416
6-bromo-5-(1-methylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 58173335
6-bromo-5-piperidin-3-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 67494420
6-bromo-3-quinolin-3-yl-5-[4-(2H-tetrazol-5-ylmethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 58173543
2-[3-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]acetic acid
CID 58173413
4-[2-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)ethyl]piperidine-1-carbaldehyde
CID 88579203
[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 70217667
6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[[1-(methoxymethyl)cyclopropyl]amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 70217317

Frequently Asked Questions

What is the IUPAC name of 1-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-3-one?
The IUPAC name of 1-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-3-one (CID 148943312) is 1-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-3-one.
What is the SMILES notation for 1-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-3-one?
The canonical SMILES for 1-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-3-one is Nc1c(Br)c(CN2CCCC(=O)C2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 1-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-3-one?
The InChIKey is POILIQBFFBSDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6O/c22-19-18(12-27-7-3-5-15(29)11-27)26-21-16(10-25-28(21)20(19)23)14-8-13-4-1-2-6-17(13)24-9-14/h1-2,4,6,8-10H,3,5,7,11-12,23H2.
What are the key properties of 1-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-3-one?
1-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-3-one has a molecular weight of 451.33 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-3-one is sourced from PubChem (CID 148943312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).