cyclobutyl-[4-[1-(4-fluorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

C22H25FN6O — CID 42671493

IUPACcyclobutyl-[4-[1-(4-fluorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(N2CCN(C(=O)C3CCC3)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C22H25FN6O/c1-14-19-20(27-10-12-28(13-11-27)22(30)16-4-3-5-16)24-15(2)25-21(19)29(26-14)18-8-6-17(23)7-9-18/h6-9,16H,3-5,10-13H2,1-2H3
InChIKeyQMGHZURKHAJQEP-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.02
Rot. Bonds3

About cyclobutyl-[4-[1-(4-fluorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

cyclobutyl-[4-[1-(4-fluorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 42671493) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is cyclobutyl-[4-[1-(4-fluorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-[1-(4-fluorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID42671493
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Namecyclobutyl-[4-[1-(4-fluorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1nc(N2CCN(C(=O)C3CCC3)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C22H25FN6O/c1-14-19-20(27-10-12-28(13-11-27)22(30)16-4-3-5-16)24-15(2)25-21(19)29(26-14)18-8-6-17(23)7-9-18/h6-9,16H,3-5,10-13H2,1-2H3
InChIKeyQMGHZURKHAJQEP-UHFFFAOYSA-N
XLogP3.02
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclobutyl-[4-(6-cyclopropyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42671535
cyclopropyl-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93298981
cyclobutyl-[4-[6-(methoxymethyl)-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42671520
cyclopropyl-[4-[6-ethyl-3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42671439
cyclobutyl-[4-[6-methyl-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 42673572
cyclopentyl-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42671820
[4-[6-cyclopropyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42671572
1-[4-[6-ethyl-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 42671510
3-cyclopentyl-1-[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 93299069
1-[4-[6-(cyclohexylmethyl)-1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]decan-1-one
CID 83275879
cyclopentyl-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]methanone
CID 53197298
cyclopentyl-[4-(2,5,6-trimethylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 814901

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-[1-(4-fluorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-[1-(4-fluorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 42671493) is cyclobutyl-[4-[1-(4-fluorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-[1-(4-fluorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-[1-(4-fluorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1nc(N2CCN(C(=O)C3CCC3)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of cyclobutyl-[4-[1-(4-fluorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is QMGHZURKHAJQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-14-19-20(27-10-12-28(13-11-27)22(30)16-4-3-5-16)24-15(2)25-21(19)29(26-14)18-8-6-17(23)7-9-18/h6-9,16H,3-5,10-13H2,1-2H3.
What are the key properties of cyclobutyl-[4-[1-(4-fluorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
cyclobutyl-[4-[1-(4-fluorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 408.48 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-[1-(4-fluorophenyl)-3,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42671493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).