4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide

C22H26ClN7S — CID 108784423

IUPAC4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide
SMILESS=C(NC1CCCCC1)N1CCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H26ClN7S/c23-16-5-4-8-18(13-16)30-21-19(14-26-30)20(24-15-25-21)28-9-11-29(12-10-28)22(31)27-17-6-2-1-3-7-17/h4-5,8,13-15,17H,1-3,6-7,9-12H2,(H,27,31)
InChIKeyUTSQEGDWMKSCTN-UHFFFAOYSA-N
MW456.02 g/mol
LogP3.80
Rot. Bonds3

About 4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide

4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide (PubChem CID 108784423) has the molecular formula C22H26ClN7S and a molecular weight of 456.02 g/mol. Its IUPAC name is 4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide
PubChem CID108784423
Molecular FormulaC22H26ClN7S
Molecular Weight456.02 g/mol
Exact Mass455.17
IUPAC Name4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide
SMILESS=C(NC1CCCCC1)N1CCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H26ClN7S/c23-16-5-4-8-18(13-16)30-21-19(14-26-30)20(24-15-25-21)28-9-11-29(12-10-28)22(31)27-17-6-2-1-3-7-17/h4-5,8,13-15,17H,1-3,6-7,9-12H2,(H,27,31)
InChIKeyUTSQEGDWMKSCTN-UHFFFAOYSA-N
XLogP3.80
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.02
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 108749460
3-chloro-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 108771368
(E)-3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 108771347
2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-cyclohexyl-1,3,4-thiadiazole
CID 108772797
(4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 108749560
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 108771341
4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N,N-diethylpiperazine-1-carboxamide
CID 108749515
methyl 1-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
CID 108773360
[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 108749495
1-(3-chlorophenyl)-4-[(3S)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 29105838
4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide
CID 46074517
1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 108784404

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide?
The IUPAC name of 4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide (CID 108784423) is 4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide is S=C(NC1CCCCC1)N1CCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide?
The InChIKey is UTSQEGDWMKSCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7S/c23-16-5-4-8-18(13-16)30-21-19(14-26-30)20(24-15-25-21)28-9-11-29(12-10-28)22(31)27-17-6-2-1-3-7-17/h4-5,8,13-15,17H,1-3,6-7,9-12H2,(H,27,31).
What are the key properties of 4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide?
4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide has a molecular weight of 456.02 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide is sourced from PubChem (CID 108784423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).