6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(3-methoxyoxan-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C22H22BrFN6O2 — CID 67494347

IUPAC6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(3-methoxyoxan-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOC1COCCC1NCc1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N)c1Br
InChIInChI=1S/C22H22BrFN6O2/c1-31-19-11-32-5-4-17(19)27-10-18-20(23)21(25)30-22(29-18)15(9-28-30)13-6-12-7-14(24)2-3-16(12)26-8-13/h2-3,6-9,17,19,27H,4-5,10-11,25H2,1H3
InChIKeyMWUZBAYWCDXKQT-UHFFFAOYSA-N
MW501.36 g/mol
LogP3.32
Rot. Bonds5

About 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(3-methoxyoxan-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(3-methoxyoxan-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 67494347) has the molecular formula C22H22BrFN6O2 and a molecular weight of 501.36 g/mol. Its IUPAC name is 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(3-methoxyoxan-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(3-methoxyoxan-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID67494347
Molecular FormulaC22H22BrFN6O2
Molecular Weight501.36 g/mol
Exact Mass500.10
IUPAC Name6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(3-methoxyoxan-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOC1COCCC1NCc1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N)c1Br
InChIInChI=1S/C22H22BrFN6O2/c1-31-19-11-32-5-4-17(19)27-10-18-20(23)21(25)30-22(29-18)15(9-28-30)13-6-12-7-14(24)2-3-16(12)26-8-13/h2-3,6-9,17,19,27H,4-5,10-11,25H2,1H3
InChIKeyMWUZBAYWCDXKQT-UHFFFAOYSA-N
XLogP3.32
TPSA99.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.36
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(3-methoxyoxan-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(3-methoxyoxan-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 67494347) is 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(3-methoxyoxan-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(3-methoxyoxan-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(3-methoxyoxan-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is COC1COCCC1NCc1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N)c1Br.
What is the InChIKey of 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(3-methoxyoxan-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is MWUZBAYWCDXKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN6O2/c1-31-19-11-32-5-4-17(19)27-10-18-20(23)21(25)30-22(29-18)15(9-28-30)13-6-12-7-14(24)2-3-16(12)26-8-13/h2-3,6-9,17,19,27H,4-5,10-11,25H2,1H3.
What are the key properties of 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(3-methoxyoxan-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(3-methoxyoxan-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 501.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[[(3-methoxyoxan-4-yl)amino]methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 67494347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).