3-(6-fluoroquinolin-3-yl)-6-methylsulfanyl-5-[(oxan-3-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C22H23FN6OS — CID 91176957

IUPAC3-(6-fluoroquinolin-3-yl)-6-methylsulfanyl-5-[(oxan-3-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCSc1c(CNC2CCCOC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N
InChIInChI=1S/C22H23FN6OS/c1-31-20-19(11-25-16-3-2-6-30-12-16)28-22-17(10-27-29(22)21(20)24)14-7-13-8-15(23)4-5-18(13)26-9-14/h4-5,7-10,16,25H,2-3,6,11-12,24H2,1H3
InChIKeyLMRAFNANZFKSLR-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.66
Rot. Bonds5

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

3-(6-fluoroquinolin-3-yl)-6-methylsulfanyl-5-[(oxan-3-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 91176957) has the molecular formula C22H23FN6OS and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-(6-fluoroquinolin-3-yl)-6-methylsulfanyl-5-[(oxan-3-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(6-fluoroquinolin-3-yl)-6-methylsulfanyl-5-[(oxan-3-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID91176957
Molecular FormulaC22H23FN6OS
Molecular Weight438.53 g/mol
Exact Mass438.16
IUPAC Name3-(6-fluoroquinolin-3-yl)-6-methylsulfanyl-5-[(oxan-3-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCSc1c(CNC2CCCOC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N
InChIInChI=1S/C22H23FN6OS/c1-31-20-19(11-25-16-3-2-6-30-12-16)28-22-17(10-27-29(22)21(20)24)14-7-13-8-15(23)4-5-18(13)26-9-14/h4-5,7-10,16,25H,2-3,6,11-12,24H2,1H3
InChIKeyLMRAFNANZFKSLR-UHFFFAOYSA-N
XLogP3.66
TPSA90.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoroquinolin-3-yl)-6-methylsulfanyl-5-[(oxan-3-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-(6-fluoroquinolin-3-yl)-6-methylsulfanyl-5-[(oxan-3-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 91176957) is 3-(6-fluoroquinolin-3-yl)-6-methylsulfanyl-5-[(oxan-3-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-(6-fluoroquinolin-3-yl)-6-methylsulfanyl-5-[(oxan-3-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-(6-fluoroquinolin-3-yl)-6-methylsulfanyl-5-[(oxan-3-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is CSc1c(CNC2CCCOC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N.
What is the InChIKey of 3-(6-fluoroquinolin-3-yl)-6-methylsulfanyl-5-[(oxan-3-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is LMRAFNANZFKSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6OS/c1-31-20-19(11-25-16-3-2-6-30-12-16)28-22-17(10-27-29(22)21(20)24)14-7-13-8-15(23)4-5-18(13)26-9-14/h4-5,7-10,16,25H,2-3,6,11-12,24H2,1H3.
What are the key properties of 3-(6-fluoroquinolin-3-yl)-6-methylsulfanyl-5-[(oxan-3-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-(6-fluoroquinolin-3-yl)-6-methylsulfanyl-5-[(oxan-3-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 438.53 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoroquinolin-3-yl)-6-methylsulfanyl-5-[(oxan-3-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 91176957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).