2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide

C59H50N16O8S3 — CID 161242018

IUPAC2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)ccc1O.COc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c(OC)c1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cccc(=O)[nH]1
InChIInChI=1S/C21H19N5O3S.C20H17N5O3S.C18H14N6O2S/c1-28-15-6-7-16(18(9-15)29-2)20(27)25-14-5-3-4-13(8-14)11-30-21-17-10-24-26-19(17)22-12-23-21;1-28-17-8-13(5-6-16(17)26)19(27)24-14-4-2-3-12(7-14)10-29-20-15-9-23-25-18(15)21-11-22-20;25-15-6-2-5-14(23-15)17(26)22-12-4-1-3-11(7-12)9-27-18-13-8-21-24-16(13)19-10-20-18/h3-10,12H,11H2,1-2H3,(H,25,27)(H,22,23,24,26);2-9,11,26H,10H2,1H3,(H,24,27)(H,21,22,23,25);1-8,10H,9H2,(H,22,26)(H,23,25)(H,19,20,21,24)
InChIKeyVADDISAUCGXXHT-UHFFFAOYSA-N
MW1207.35 g/mol
LogP10.11
Rot. Bonds18

About 2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide

2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide (PubChem CID 161242018) has the molecular formula C59H50N16O8S3 and a molecular weight of 1207.35 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide.

Molecular Properties

Compound Name2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide
PubChem CID161242018
Molecular FormulaC59H50N16O8S3
Molecular Weight1207.35 g/mol
Exact Mass1206.32
IUPAC Name2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)ccc1O.COc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c(OC)c1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cccc(=O)[nH]1
InChIInChI=1S/C21H19N5O3S.C20H17N5O3S.C18H14N6O2S/c1-28-15-6-7-16(18(9-15)29-2)20(27)25-14-5-3-4-13(8-14)11-30-21-17-10-24-26-19(17)22-12-23-21;1-28-17-8-13(5-6-16(17)26)19(27)24-14-4-2-3-12(7-14)10-29-20-15-9-23-25-18(15)21-11-22-20;25-15-6-2-5-14(23-15)17(26)22-12-4-1-3-11(7-12)9-27-18-13-8-21-24-16(13)19-10-20-18/h3-10,12H,11H2,1-2H3,(H,25,27)(H,22,23,24,26);2-9,11,26H,10H2,1H3,(H,24,27)(H,21,22,23,25);1-8,10H,9H2,(H,22,26)(H,23,25)(H,19,20,21,24)
InChIKeyVADDISAUCGXXHT-UHFFFAOYSA-N
XLogP10.11
TPSA331.46 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001207.35
LogP ≤ 510.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze 2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide with MolForge

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Related Compounds

4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 10223087
2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 20597252
3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 20597351
3,4,5-trimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 20597354
4-hydroxy-3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 20597472
5-bromo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiophene-2-carboxamide;2,3-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-(dimethylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 158925638
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
4-acetamido-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3,4,5-trimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 159973793
4-hydroxy-3,5-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiophene-2-carboxamide;[4-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]phenyl] acetate
CID 160141747
2-cyano-5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;(E)-3-(2-methoxyphenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-enamide;N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]oxolane-3-carboxamide
CID 160628862
5-(hydroxymethyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide;4-phenyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]thiadiazole-5-carboxamide;3,4,5-triethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 162250957

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide?
The IUPAC name of 2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide (CID 161242018) is 2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide.
What is the SMILES notation for 2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide?
The canonical SMILES for 2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide is COc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)ccc1O.COc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c(OC)c1.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1cccc(=O)[nH]1.
What is the InChIKey of 2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide?
The InChIKey is VADDISAUCGXXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S.C20H17N5O3S.C18H14N6O2S/c1-28-15-6-7-16(18(9-15)29-2)20(27)25-14-5-3-4-13(8-14)11-30-21-17-10-24-26-19(17)22-12-23-21;1-28-17-8-13(5-6-16(17)26)19(27)24-14-4-2-3-12(7-14)10-29-20-15-9-23-25-18(15)21-11-22-20;25-15-6-2-5-14(23-15)17(26)22-12-4-1-3-11(7-12)9-27-18-13-8-21-24-16(13)19-10-20-18/h3-10,12H,11H2,1-2H3,(H,25,27)(H,22,23,24,26);2-9,11,26H,10H2,1H3,(H,24,27)(H,21,22,23,25);1-8,10H,9H2,(H,22,26)(H,23,25)(H,19,20,21,24).
What are the key properties of 2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide?
2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide has a molecular weight of 1207.35 g/mol, XLogP of 10.11, 18 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-hydroxy-3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;6-oxo-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-pyridine-2-carboxamide is sourced from PubChem (CID 161242018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).