N-[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide

C22H22BrFN6O2 — CID 70215857

IUPACN-[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide
SMILESCC(NC(=O)C(C)(C)CO)c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N)c1Br
InChIInChI=1S/C22H22BrFN6O2/c1-11(28-21(32)22(2,3)10-31)18-17(23)19(25)30-20(29-18)15(9-27-30)13-6-12-7-14(24)4-5-16(12)26-8-13/h4-9,11,31H,10,25H2,1-3H3,(H,28,32)
InChIKeyQDYVQIRZSBZWBW-UHFFFAOYSA-N
MW501.36 g/mol
LogP3.62
Rot. Bonds5

About N-[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide

N-[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide (PubChem CID 70215857) has the molecular formula C22H22BrFN6O2 and a molecular weight of 501.36 g/mol. Its IUPAC name is N-[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide
PubChem CID70215857
Molecular FormulaC22H22BrFN6O2
Molecular Weight501.36 g/mol
Exact Mass500.10
IUPAC NameN-[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide
SMILESCC(NC(=O)C(C)(C)CO)c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N)c1Br
InChIInChI=1S/C22H22BrFN6O2/c1-11(28-21(32)22(2,3)10-31)18-17(23)19(25)30-20(29-18)15(9-27-30)13-6-12-7-14(24)4-5-16(12)26-8-13/h4-9,11,31H,10,25H2,1-3H3,(H,28,32)
InChIKeyQDYVQIRZSBZWBW-UHFFFAOYSA-N
XLogP3.62
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.36
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide?
The IUPAC name of N-[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide (CID 70215857) is N-[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide.
What is the SMILES notation for N-[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide?
The canonical SMILES for N-[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide is CC(NC(=O)C(C)(C)CO)c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N)c1Br.
What is the InChIKey of N-[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide?
The InChIKey is QDYVQIRZSBZWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN6O2/c1-11(28-21(32)22(2,3)10-31)18-17(23)19(25)30-20(29-18)15(9-27-30)13-6-12-7-14(24)4-5-16(12)26-8-13/h4-9,11,31H,10,25H2,1-3H3,(H,28,32).
What are the key properties of N-[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide?
N-[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide has a molecular weight of 501.36 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-3-hydroxy-2,2-dimethylpropanamide is sourced from PubChem (CID 70215857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).