5-fluoro-2-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;1-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide

C56H50FN17O4S3 — CID 159782998

IUPAC5-fluoro-2-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;1-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCN1CCC=C(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)C1.Cc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)no1.Cc1ccc(F)cc1C(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C20H16FN5OS.C19H20N6OS.C17H14N6O2S/c1-12-5-6-14(21)8-16(12)19(27)25-15-4-2-3-13(7-15)10-28-20-17-9-24-26-18(17)22-11-23-20;1-25-7-3-5-14(10-25)18(26)23-15-6-2-4-13(8-15)11-27-19-16-9-22-24-17(16)20-12-21-19;1-10-5-14(23-25-10)16(24)21-12-4-2-3-11(6-12)8-26-17-13-7-20-22-15(13)18-9-19-17/h2-9,11H,10H2,1H3,(H,25,27)(H,22,23,24,26);2,4-6,8-9,12H,3,7,10-11H2,1H3,(H,23,26)(H,20,21,22,24);2-7,9H,8H2,1H3,(H,21,24)(H,18,19,20,22)
InChIKeyNHPGSORXNSSCBG-UHFFFAOYSA-N
MW1140.33 g/mol
LogP10.38
Rot. Bonds15

About 5-fluoro-2-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;1-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide

5-fluoro-2-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;1-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 159782998) has the molecular formula C56H50FN17O4S3 and a molecular weight of 1140.33 g/mol. Its IUPAC name is 5-fluoro-2-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;1-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-2-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;1-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID159782998
Molecular FormulaC56H50FN17O4S3
Molecular Weight1140.33 g/mol
Exact Mass1139.34
IUPAC Name5-fluoro-2-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;1-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCN1CCC=C(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)C1.Cc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)no1.Cc1ccc(F)cc1C(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C20H16FN5OS.C19H20N6OS.C17H14N6O2S/c1-12-5-6-14(21)8-16(12)19(27)25-15-4-2-3-13(7-15)10-28-20-17-9-24-26-18(17)22-11-23-20;1-25-7-3-5-14(10-25)18(26)23-15-6-2-4-13(8-15)11-27-19-16-9-22-24-17(16)20-12-21-19;1-10-5-14(23-25-10)16(24)21-12-4-2-3-11(6-12)8-26-17-13-7-20-22-15(13)18-9-19-17/h2-9,11H,10H2,1H3,(H,25,27)(H,22,23,24,26);2,4-6,8-9,12H,3,7,10-11H2,1H3,(H,23,26)(H,20,21,22,24);2-7,9H,8H2,1H3,(H,21,24)(H,18,19,20,22)
InChIKeyNHPGSORXNSSCBG-UHFFFAOYSA-N
XLogP10.38
TPSA279.95 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001140.33
LogP ≤ 510.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 5-fluoro-2-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;1-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

N-(6-methoxy-3-pyridinyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(5-methyl-1,2-oxazol-3-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 162120055
5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 20597513
1-methyl-5-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyrrolidine-3-carboxamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyrazole-3-carboxamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]but-3-enamide
CID 157802867
3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 159032174
2,2-dimethyl-5-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]oxolane-3-carboxamide;2-ethyl-5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]pyrazole-3-carboxamide;(E)-3-(2-methylphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]but-2-enamide
CID 161955904

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;1-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-fluoro-2-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;1-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 159782998) is 5-fluoro-2-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;1-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-fluoro-2-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;1-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-fluoro-2-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;1-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide is CN1CCC=C(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)C1.Cc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)no1.Cc1ccc(F)cc1C(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of 5-fluoro-2-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;1-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is NHPGSORXNSSCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5OS.C19H20N6OS.C17H14N6O2S/c1-12-5-6-14(21)8-16(12)19(27)25-15-4-2-3-13(7-15)10-28-20-17-9-24-26-18(17)22-11-23-20;1-25-7-3-5-14(10-25)18(26)23-15-6-2-4-13(8-15)11-27-19-16-9-22-24-17(16)20-12-21-19;1-10-5-14(23-25-10)16(24)21-12-4-2-3-11(6-12)8-26-17-13-7-20-22-15(13)18-9-19-17/h2-9,11H,10H2,1H3,(H,25,27)(H,22,23,24,26);2,4-6,8-9,12H,3,7,10-11H2,1H3,(H,23,26)(H,20,21,22,24);2-7,9H,8H2,1H3,(H,21,24)(H,18,19,20,22).
What are the key properties of 5-fluoro-2-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;1-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
5-fluoro-2-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;1-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 1140.33 g/mol, XLogP of 10.38, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;1-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxamide;5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 159782998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).