6-bromo-3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

C22H22BrFN6O — CID 66738527

IUPAC6-bromo-3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(NC1CCOCC1)c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N)c1Br
InChIInChI=1S/C22H22BrFN6O/c1-12(28-16-4-6-31-7-5-16)20-19(23)21(25)30-22(29-20)17(11-27-30)14-8-13-9-15(24)2-3-18(13)26-10-14/h2-3,8-12,16,28H,4-7,25H2,1H3
InChIKeyRAJYHWKUFKRSIL-UHFFFAOYSA-N
MW485.36 g/mol
LogP4.26
Rot. Bonds4

About 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

6-bromo-3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 66738527) has the molecular formula C22H22BrFN6O and a molecular weight of 485.36 g/mol. Its IUPAC name is 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-bromo-3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID66738527
Molecular FormulaC22H22BrFN6O
Molecular Weight485.36 g/mol
Exact Mass484.10
IUPAC Name6-bromo-3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCC(NC1CCOCC1)c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N)c1Br
InChIInChI=1S/C22H22BrFN6O/c1-12(28-16-4-6-31-7-5-16)20-19(23)21(25)30-22(29-20)17(11-27-30)14-8-13-9-15(24)2-3-18(13)26-10-14/h2-3,8-12,16,28H,4-7,25H2,1H3
InChIKeyRAJYHWKUFKRSIL-UHFFFAOYSA-N
XLogP4.26
TPSA90.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 66738527) is 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine is CC(NC1CCOCC1)c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N)c1Br.
What is the InChIKey of 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is RAJYHWKUFKRSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN6O/c1-12(28-16-4-6-31-7-5-16)20-19(23)21(25)30-22(29-20)17(11-27-30)14-8-13-9-15(24)2-3-18(13)26-10-14/h2-3,8-12,16,28H,4-7,25H2,1H3.
What are the key properties of 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine?
6-bromo-3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 485.36 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(6-fluoroquinolin-3-yl)-5-[1-(oxan-4-ylamino)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 66738527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).