cyclohexyl-[4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

C22H25FN6O — CID 50819492

IUPACcyclohexyl-[4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CCN(c2ncnc3nn(-c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C22H25FN6O/c23-17-6-8-18(9-7-17)29-14-19-20(26-29)24-15-25-21(19)27-10-12-28(13-11-27)22(30)16-4-2-1-3-5-16/h6-9,14-16H,1-5,10-13H2
InChIKeyXJCIMKDSQCAODL-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.18
Rot. Bonds3

About cyclohexyl-[4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone

cyclohexyl-[4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 50819492) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is cyclohexyl-[4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID50819492
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Namecyclohexyl-[4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1CCN(c2ncnc3nn(-c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C22H25FN6O/c23-17-6-8-18(9-7-17)29-14-19-20(26-29)24-15-25-21(19)27-10-12-28(13-11-27)22(30)16-4-2-1-3-5-16/h6-9,14-16H,1-5,10-13H2
InChIKeyXJCIMKDSQCAODL-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(7-aminopyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-cyclopentylmethanone
CID 133408843
(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895218
(3R)-N-[(2,4-difluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 92895243
cyclopropyl-[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methanone
CID 126896004
(3R)-N-[(4-methylphenyl)methyl]-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 165406830
cyclohexyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 72722510
4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]piperazine-2-carboxamide
CID 165406890
(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
CID 165406729
cyclobutyl-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113079016
(3R)-1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]piperidine-3-carboxamide
CID 165406876
5-[4-(cyclohexanecarbonyl)piperazin-1-yl]-1H-pyridin-2-one
CID 110735913
cyclohexyl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777393

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of cyclohexyl-[4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 50819492) is cyclohexyl-[4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is O=C(C1CCCCC1)N1CCN(c2ncnc3nn(-c4ccc(F)cc4)cc23)CC1.
What is the InChIKey of cyclohexyl-[4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is XJCIMKDSQCAODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O/c23-17-6-8-18(9-7-17)29-14-19-20(26-29)24-15-25-21(19)27-10-12-28(13-11-27)22(30)16-4-2-1-3-5-16/h6-9,14-16H,1-5,10-13H2.
What are the key properties of cyclohexyl-[4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
cyclohexyl-[4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 408.48 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-[2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 50819492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).