3-(6-fluoroquinolin-3-yl)-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine

C25H28FN5O4S — CID 121408229

IUPAC3-(6-fluoroquinolin-3-yl)-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOCCOC1CCC(c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2S(C)(=O)=O)CC1
InChIInChI=1S/C25H28FN5O4S/c1-34-9-10-35-19-6-3-15(4-7-19)22-23(36(2,32)33)24(27)31-25(30-22)20(14-29-31)17-11-16-12-18(26)5-8-21(16)28-13-17/h5,8,11-15,19H,3-4,6-7,9-10,27H2,1-2H3
InChIKeyPOJDVCBCOLJFTL-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.76
Rot. Bonds7

About 3-(6-fluoroquinolin-3-yl)-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine

3-(6-fluoroquinolin-3-yl)-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 121408229) has the molecular formula C25H28FN5O4S and a molecular weight of 513.60 g/mol. Its IUPAC name is 3-(6-fluoroquinolin-3-yl)-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(6-fluoroquinolin-3-yl)-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID121408229
Molecular FormulaC25H28FN5O4S
Molecular Weight513.60 g/mol
Exact Mass513.18
IUPAC Name3-(6-fluoroquinolin-3-yl)-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOCCOC1CCC(c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2S(C)(=O)=O)CC1
InChIInChI=1S/C25H28FN5O4S/c1-34-9-10-35-19-6-3-15(4-7-19)22-23(36(2,32)33)24(27)31-25(30-22)20(14-29-31)17-11-16-12-18(26)5-8-21(16)28-13-17/h5,8,11-15,19H,3-4,6-7,9-10,27H2,1-2H3
InChIKeyPOJDVCBCOLJFTL-UHFFFAOYSA-N
XLogP3.76
TPSA121.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoroquinolin-3-yl)-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-(6-fluoroquinolin-3-yl)-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine (CID 121408229) is 3-(6-fluoroquinolin-3-yl)-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-(6-fluoroquinolin-3-yl)-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-(6-fluoroquinolin-3-yl)-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine is COCCOC1CCC(c2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N)c2S(C)(=O)=O)CC1.
What is the InChIKey of 3-(6-fluoroquinolin-3-yl)-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is POJDVCBCOLJFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4S/c1-34-9-10-35-19-6-3-15(4-7-19)22-23(36(2,32)33)24(27)31-25(30-22)20(14-29-31)17-11-16-12-18(26)5-8-21(16)28-13-17/h5,8,11-15,19H,3-4,6-7,9-10,27H2,1-2H3.
What are the key properties of 3-(6-fluoroquinolin-3-yl)-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine?
3-(6-fluoroquinolin-3-yl)-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 513.60 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoroquinolin-3-yl)-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 121408229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).