N-[(4-chlorophenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide

C65H55ClN16O5S3 — CID 158863886

IUPACN-[(4-chlorophenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide
SMILESCCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1OCC.O=C(NCc1ccc(Cl)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1ccc2ncccc2c1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C23H23N5O3S.C22H16N6OS.C20H16ClN5OS/c1-3-30-19-9-8-17(11-20(19)31-4-2)27-22(29)16-7-5-6-15(10-16)13-32-23-18-12-26-28-21(18)24-14-25-23;29-21(27-17-6-7-19-15(10-17)5-2-8-23-19)16-4-1-3-14(9-16)12-30-22-18-11-26-28-20(18)24-13-25-22;21-16-6-4-13(5-7-16)9-22-19(27)15-3-1-2-14(8-15)11-28-20-17-10-25-26-18(17)23-12-24-20/h5-12,14H,3-4,13H2,1-2H3,(H,27,29)(H,24,25,26,28);1-11,13H,12H2,(H,27,29)(H,24,25,26,28);1-8,10,12H,9,11H2,(H,22,27)(H,23,24,25,26)
InChIKeyJAZDLQVLRJDXTI-UHFFFAOYSA-N
MW1271.92 g/mol
LogP13.37
Rot. Bonds20

About N-[(4-chlorophenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide

N-[(4-chlorophenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide (PubChem CID 158863886) has the molecular formula C65H55ClN16O5S3 and a molecular weight of 1271.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide
PubChem CID158863886
Molecular FormulaC65H55ClN16O5S3
Molecular Weight1271.92 g/mol
Exact Mass1270.34
IUPAC NameN-[(4-chlorophenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide
SMILESCCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1OCC.O=C(NCc1ccc(Cl)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1ccc2ncccc2c1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C23H23N5O3S.C22H16N6OS.C20H16ClN5OS/c1-3-30-19-9-8-17(11-20(19)31-4-2)27-22(29)16-7-5-6-15(10-16)13-32-23-18-12-26-28-21(18)24-14-25-23;29-21(27-17-6-7-19-15(10-17)5-2-8-23-19)16-4-1-3-14(9-16)12-30-22-18-11-26-28-20(18)24-13-25-22;21-16-6-4-13(5-7-16)9-22-19(27)15-3-1-2-14(8-15)11-28-20-17-10-25-26-18(17)23-12-24-20/h5-12,14H,3-4,13H2,1-2H3,(H,27,29)(H,24,25,26,28);1-11,13H,12H2,(H,27,29)(H,24,25,26,28);1-8,10,12H,9,11H2,(H,22,27)(H,23,24,25,26)
InChIKeyJAZDLQVLRJDXTI-UHFFFAOYSA-N
XLogP13.37
TPSA282.03 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001271.92
LogP ≤ 513.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze N-[(4-chlorophenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,5-dichlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-3-ylbenzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 158003028
(4-chlorophenyl)-[4-[6-(dimethylamino)quinazolin-4-yl]piperazin-1-yl]methanone;1-(3-methoxyphenyl)-N,N-dimethyl-N'-[2-(trifluoromethyl)quinazolin-4-yl]ethane-1,2-diamine;3-methyl-N-(4-phenylbutan-2-yl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine;N-(1-pyridin-2-ylethyl)thieno[2,3-d]pyrimidin-4-amine;N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 163985994
N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-chlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-ethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 157128161
N-(4-chlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-dimethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 157948161
N-(3-benzylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(9-ethylcarbazol-3-yl)-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(3-phenoxyphenyl)-3-(pyrazin-2-ylsulfanylmethyl)benzamide
CID 159297320
N-(3-methoxy-4-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 159609171
N-(3,4-dibutoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-dichlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(2-methylquinolin-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 160857743

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide (CID 158863886) is N-[(4-chlorophenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide is CCOc1ccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)cc1OCC.O=C(NCc1ccc(Cl)cc1)c1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1ccc2ncccc2c1)c1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide?
The InChIKey is JAZDLQVLRJDXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S.C22H16N6OS.C20H16ClN5OS/c1-3-30-19-9-8-17(11-20(19)31-4-2)27-22(29)16-7-5-6-15(10-16)13-32-23-18-12-26-28-21(18)24-14-25-23;29-21(27-17-6-7-19-15(10-17)5-2-8-23-19)16-4-1-3-14(9-16)12-30-22-18-11-26-28-20(18)24-13-25-22;21-16-6-4-13(5-7-16)9-22-19(27)15-3-1-2-14(8-15)11-28-20-17-10-25-26-18(17)23-12-24-20/h5-12,14H,3-4,13H2,1-2H3,(H,27,29)(H,24,25,26,28);1-11,13H,12H2,(H,27,29)(H,24,25,26,28);1-8,10,12H,9,11H2,(H,22,27)(H,23,24,25,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide?
N-[(4-chlorophenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide has a molecular weight of 1271.92 g/mol, XLogP of 13.37, 20 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide is sourced from PubChem (CID 158863886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).