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

C37H31N11O4S2 — CID 159032174

IUPAC3-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
SMILESCOc1cccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1.Cc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)no1
InChIInChI=1S/C20H17N5O2S.C17H14N6O2S/c1-27-16-7-3-5-14(9-16)19(26)24-15-6-2-4-13(8-15)11-28-20-17-10-23-25-18(17)21-12-22-20;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/h2-10,12H,11H2,1H3,(H,24,26)(H,21,22,23,25);2-7,9H,8H2,1H3,(H,21,24)(H,18,19,20,22)
InChIKeyJVADEFSEABDNDW-UHFFFAOYSA-N
MW757.86 g/mol
LogP7.10
Rot. Bonds11

About 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

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 (PubChem CID 159032174) has the molecular formula C37H31N11O4S2 and a molecular weight of 757.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID159032174
Molecular FormulaC37H31N11O4S2
Molecular Weight757.86 g/mol
Exact Mass757.20
IUPAC Name3-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
SMILESCOc1cccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1.Cc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)no1
InChIInChI=1S/C20H17N5O2S.C17H14N6O2S/c1-27-16-7-3-5-14(9-16)19(26)24-15-6-2-4-13(8-15)11-28-20-17-10-23-25-18(17)21-12-22-20;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/h2-10,12H,11H2,1H3,(H,24,26)(H,21,22,23,25);2-7,9H,8H2,1H3,(H,21,24)(H,18,19,20,22)
InChIKeyJVADEFSEABDNDW-UHFFFAOYSA-N
XLogP7.10
TPSA202.38 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.86
LogP ≤ 57.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

N-(3-nitrophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 158538320
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
3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 20597423
3-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 20597435
4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]quinoline-2-carboxamide
CID 20597476
5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-2-carboxamide
CID 20597505
5-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 20597513
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
2-indol-1-yl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]acetamide;3-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;2-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]propanamide
CID 161721702
N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 44038321
N-[2-(6-ethylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 44038685

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1.Cc1cc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)no1.
What is the InChIKey of 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?
The InChIKey is JVADEFSEABDNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S.C17H14N6O2S/c1-27-16-7-3-5-14(9-16)19(26)24-15-6-2-4-13(8-15)11-28-20-17-10-23-25-18(17)21-12-22-20;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/h2-10,12H,11H2,1H3,(H,24,26)(H,21,22,23,25);2-7,9H,8H2,1H3,(H,21,24)(H,18,19,20,22).
What are the key properties of 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?
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 has a molecular weight of 757.86 g/mol, XLogP of 7.10, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159032174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).