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

C25H29FN6O4S — CID 121408309

IUPAC3-[1-(4-fluorophenyl)pyrazol-4-yl]-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOCCOC1CCC(c2nc3c(-c4cnn(-c5ccc(F)cc5)c4)cnn3c(N)c2S(C)(=O)=O)CC1
InChIInChI=1S/C25H29FN6O4S/c1-35-11-12-36-20-9-3-16(4-10-20)22-23(37(2,33)34)24(27)32-25(30-22)21(14-29-32)17-13-28-31(15-17)19-7-5-18(26)6-8-19/h5-8,13-16,20H,3-4,9-12,27H2,1-2H3
InChIKeyOQEWFNMZAQJPQC-UHFFFAOYSA-N
MW528.61 g/mol
LogP3.40
Rot. Bonds8

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

3-[1-(4-fluorophenyl)pyrazol-4-yl]-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 121408309) has the molecular formula C25H29FN6O4S and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)pyrazol-4-yl]-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)pyrazol-4-yl]-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID121408309
Molecular FormulaC25H29FN6O4S
Molecular Weight528.61 g/mol
Exact Mass528.20
IUPAC Name3-[1-(4-fluorophenyl)pyrazol-4-yl]-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOCCOC1CCC(c2nc3c(-c4cnn(-c5ccc(F)cc5)c4)cnn3c(N)c2S(C)(=O)=O)CC1
InChIInChI=1S/C25H29FN6O4S/c1-35-11-12-36-20-9-3-16(4-10-20)22-23(37(2,33)34)24(27)32-25(30-22)21(14-29-32)17-13-28-31(15-17)19-7-5-18(26)6-8-19/h5-8,13-16,20H,3-4,9-12,27H2,1-2H3
InChIKeyOQEWFNMZAQJPQC-UHFFFAOYSA-N
XLogP3.40
TPSA126.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[1-(4-fluorophenyl)pyrazol-4-yl]-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-[1-(4-fluorophenyl)pyrazol-4-yl]-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine (CID 121408309) is 3-[1-(4-fluorophenyl)pyrazol-4-yl]-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)pyrazol-4-yl]-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-[1-(4-fluorophenyl)pyrazol-4-yl]-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine is COCCOC1CCC(c2nc3c(-c4cnn(-c5ccc(F)cc5)c4)cnn3c(N)c2S(C)(=O)=O)CC1.
What is the InChIKey of 3-[1-(4-fluorophenyl)pyrazol-4-yl]-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is OQEWFNMZAQJPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O4S/c1-35-11-12-36-20-9-3-16(4-10-20)22-23(37(2,33)34)24(27)32-25(30-22)21(14-29-32)17-13-28-31(15-17)19-7-5-18(26)6-8-19/h5-8,13-16,20H,3-4,9-12,27H2,1-2H3.
What are the key properties of 3-[1-(4-fluorophenyl)pyrazol-4-yl]-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine?
3-[1-(4-fluorophenyl)pyrazol-4-yl]-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 528.61 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)pyrazol-4-yl]-5-[4-(2-methoxyethoxy)cyclohexyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 121408309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).