3,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-imidazole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

C58H47N19O3S4 — CID 157440253

IUPAC3,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-imidazole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cnc[nH]1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1csc(-c2ccncc2)n1
InChIInChI=1S/C21H15N7OS2.C21H19N5OS.C16H13N7OS/c29-19(17-11-31-20(27-17)14-4-6-22-7-5-14)26-15-3-1-2-13(8-15)10-30-21-16-9-25-28-18(16)23-12-24-21;1-13-6-14(2)8-16(7-13)20(27)25-17-5-3-4-15(9-17)11-28-21-18-10-24-26-19(18)22-12-23-21;24-15(13-6-17-8-18-13)22-11-3-1-2-10(4-11)7-25-16-12-5-21-23-14(12)19-9-20-16/h1-9,11-12H,10H2,(H,26,29)(H,23,24,25,28);3-10,12H,11H2,1-2H3,(H,25,27)(H,22,23,24,26);1-6,8-9H,7H2,(H,17,18)(H,22,24)(H,19,20,21,23)
InChIKeyBRPAKKQCDVGAIL-UHFFFAOYSA-N
MW1186.41 g/mol
LogP11.55
Rot. Bonds16

About 3,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-imidazole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

3,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-imidazole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 157440253) has the molecular formula C58H47N19O3S4 and a molecular weight of 1186.41 g/mol. Its IUPAC name is 3,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-imidazole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-imidazole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID157440253
Molecular FormulaC58H47N19O3S4
Molecular Weight1186.41 g/mol
Exact Mass1185.30
IUPAC Name3,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-imidazole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESCc1cc(C)cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cnc[nH]1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1csc(-c2ccncc2)n1
InChIInChI=1S/C21H15N7OS2.C21H19N5OS.C16H13N7OS/c29-19(17-11-31-20(27-17)14-4-6-22-7-5-14)26-15-3-1-2-13(8-15)10-30-21-16-9-25-28-18(16)23-12-24-21;1-13-6-14(2)8-16(7-13)20(27)25-17-5-3-4-15(9-17)11-28-21-18-10-24-26-19(18)22-12-23-21;24-15(13-6-17-8-18-13)22-11-3-1-2-10(4-11)7-25-16-12-5-21-23-14(12)19-9-20-16/h1-9,11-12H,10H2,(H,26,29)(H,23,24,25,28);3-10,12H,11H2,1-2H3,(H,25,27)(H,22,23,24,26);1-6,8-9H,7H2,(H,17,18)(H,22,24)(H,19,20,21,23)
InChIKeyBRPAKKQCDVGAIL-UHFFFAOYSA-N
XLogP11.55
TPSA305.14 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001186.41
LogP ≤ 511.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze 3,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-imidazole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[5-[7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]thiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide
CID 137029757
N-[5-[7-[2-fluoro-5-[2-[5-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-3-yl]-3-[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide
CID 137160625
N-[5-[6-fluoro-7-[5-[2-[6-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]thiophen-3-yl]-3-(4-thiophen-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 145034719
N-[5-[3-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1-[[2-[3-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluoroanilino]ethyl-methylamino]methyl]indazol-5-yl]pyridin-3-yl]cyclohexanecarboxamide
CID 145650626
N-[5-[3-[7-(5-acetylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;1-cyclopentyl-N-[[5-[3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridine;3-[7-(5-methylthiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine
CID 158211058
3-anilino-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-2-carboxamide;2-methyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-phenylbenzamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-(2-phenylethyl)benzamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 158570745
2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-2-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158690961
3,5-dimethyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158946876
N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;1-cyclopentyl-N-[[5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine;5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine
CID 160978215
[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(5-fluoro-1H-indazol-3-yl)methanone;[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(2-phenyl-1H-imidazol-5-yl)methanone;[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(1,3-thiazol-2-yl)methanone;[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-[2-(trifluoromethyl)phenyl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanone
CID 162287462
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-1H-indazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-phenyl-1H-imidazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanimine
CID 162287467
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-fluoro-1H-indazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-phenyl-1H-imidazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanone
CID 162287555

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-imidazole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-imidazole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (CID 157440253) is 3,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-imidazole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-imidazole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-imidazole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is Cc1cc(C)cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cnc[nH]1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1csc(-c2ccncc2)n1.
What is the InChIKey of 3,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-imidazole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is BRPAKKQCDVGAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N7OS2.C21H19N5OS.C16H13N7OS/c29-19(17-11-31-20(27-17)14-4-6-22-7-5-14)26-15-3-1-2-13(8-15)10-30-21-16-9-25-28-18(16)23-12-24-21;1-13-6-14(2)8-16(7-13)20(27)25-17-5-3-4-15(9-17)11-28-21-18-10-24-26-19(18)22-12-23-21;24-15(13-6-17-8-18-13)22-11-3-1-2-10(4-11)7-25-16-12-5-21-23-14(12)19-9-20-16/h1-9,11-12H,10H2,(H,26,29)(H,23,24,25,28);3-10,12H,11H2,1-2H3,(H,25,27)(H,22,23,24,26);1-6,8-9H,7H2,(H,17,18)(H,22,24)(H,19,20,21,23).
What are the key properties of 3,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-imidazole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
3,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-imidazole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 1186.41 g/mol, XLogP of 11.55, 16 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-imidazole-5-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 157440253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).