2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-cyclohexyl-1,3,4-thiadiazole

C23H25ClN8S — CID 108772797

IUPAC2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-cyclohexyl-1,3,4-thiadiazole
SMILESClc1cccc(-n2ncc3c(N4CCN(c5nnc(C6CCCCC6)s5)CC4)ncnc32)c1
InChIInChI=1S/C23H25ClN8S/c24-17-7-4-8-18(13-17)32-21-19(14-27-32)20(25-15-26-21)30-9-11-31(12-10-30)23-29-28-22(33-23)16-5-2-1-3-6-16/h4,7-8,13-16H,1-3,5-6,9-12H2
InChIKeyQCEFOEXKFSSCDM-UHFFFAOYSA-N
MW481.03 g/mol
LogP4.69
Rot. Bonds4

About 2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-cyclohexyl-1,3,4-thiadiazole

2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-cyclohexyl-1,3,4-thiadiazole (PubChem CID 108772797) has the molecular formula C23H25ClN8S and a molecular weight of 481.03 g/mol. Its IUPAC name is 2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-cyclohexyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-cyclohexyl-1,3,4-thiadiazole
PubChem CID108772797
Molecular FormulaC23H25ClN8S
Molecular Weight481.03 g/mol
Exact Mass480.16
IUPAC Name2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-cyclohexyl-1,3,4-thiadiazole
SMILESClc1cccc(-n2ncc3c(N4CCN(c5nnc(C6CCCCC6)s5)CC4)ncnc32)c1
InChIInChI=1S/C23H25ClN8S/c24-17-7-4-8-18(13-17)32-21-19(14-27-32)20(25-15-26-21)30-9-11-31(12-10-30)23-29-28-22(33-23)16-5-2-1-3-6-16/h4,7-8,13-16H,1-3,5-6,9-12H2
InChIKeyQCEFOEXKFSSCDM-UHFFFAOYSA-N
XLogP4.69
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.03
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide
CID 108784423
1-(3-chlorophenyl)-4-[(3S)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 29105838
4-[4-(benzenesulfonyl)piperazin-1-yl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidine
CID 108784407
1-(3-chlorophenyl)-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 108784404
2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]quinoxaline
CID 108776833
1-(3-chlorophenyl)-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 41106071
3-chloro-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 108771368
[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 108749460
(2S,6S)-4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 7205606
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 108771341
(4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 108749560
4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N,N-diethylpiperazine-1-carboxamide
CID 108749515

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-cyclohexyl-1,3,4-thiadiazole?
The IUPAC name of 2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-cyclohexyl-1,3,4-thiadiazole (CID 108772797) is 2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-cyclohexyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-cyclohexyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-cyclohexyl-1,3,4-thiadiazole is Clc1cccc(-n2ncc3c(N4CCN(c5nnc(C6CCCCC6)s5)CC4)ncnc32)c1.
What is the InChIKey of 2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-cyclohexyl-1,3,4-thiadiazole?
The InChIKey is QCEFOEXKFSSCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN8S/c24-17-7-4-8-18(13-17)32-21-19(14-27-32)20(25-15-26-21)30-9-11-31(12-10-30)23-29-28-22(33-23)16-5-2-1-3-6-16/h4,7-8,13-16H,1-3,5-6,9-12H2.
What are the key properties of 2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-cyclohexyl-1,3,4-thiadiazole?
2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-cyclohexyl-1,3,4-thiadiazole has a molecular weight of 481.03 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-5-cyclohexyl-1,3,4-thiadiazole is sourced from PubChem (CID 108772797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).