3-(carbamothioylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-fluoro-4-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]thiophene-2-carboxamide

C58H48FN17O4S5 — CID 159696422

IUPAC3-(carbamothioylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-fluoro-4-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]thiophene-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1F.Cc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)s1.NC(=S)Nc1cccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1
InChIInChI=1S/C20H16FN5O2S.C20H17N7OS2.C18H15N5OS2/c1-28-17-6-5-13(8-16(17)21)19(27)25-14-4-2-3-12(7-14)10-29-20-15-9-24-26-18(15)22-11-23-20;21-20(29)26-15-6-2-4-13(8-15)18(28)25-14-5-1-3-12(7-14)10-30-19-16-9-24-27-17(16)22-11-23-19;1-11-5-6-15(26-11)17(24)22-13-4-2-3-12(7-13)9-25-18-14-8-21-23-16(14)19-10-20-18/h2-9,11H,10H2,1H3,(H,25,27)(H,22,23,24,26);1-9,11H,10H2,(H,25,28)(H3,21,26,29)(H,22,23,24,27);2-8,10H,9H2,1H3,(H,22,24)(H,19,20,21,23)
InChIKeyMXBKPFJLPJDIAF-UHFFFAOYSA-N
MW1226.47 g/mol
LogP11.87
Rot. Bonds17

About 3-(carbamothioylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-fluoro-4-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]thiophene-2-carboxamide

3-(carbamothioylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-fluoro-4-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]thiophene-2-carboxamide (PubChem CID 159696422) has the molecular formula C58H48FN17O4S5 and a molecular weight of 1226.47 g/mol. Its IUPAC name is 3-(carbamothioylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-fluoro-4-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]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(carbamothioylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-fluoro-4-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]thiophene-2-carboxamide
PubChem CID159696422
Molecular FormulaC58H48FN17O4S5
Molecular Weight1226.47 g/mol
Exact Mass1225.27
IUPAC Name3-(carbamothioylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-fluoro-4-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]thiophene-2-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1F.Cc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)s1.NC(=S)Nc1cccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1
InChIInChI=1S/C20H16FN5O2S.C20H17N7OS2.C18H15N5OS2/c1-28-17-6-5-13(8-16(17)21)19(27)25-14-4-2-3-12(7-14)10-29-20-15-9-24-26-18(15)22-11-23-20;21-20(29)26-15-6-2-4-13(8-15)18(28)25-14-5-1-3-12(7-14)10-30-19-16-9-24-27-17(16)22-11-23-19;1-11-5-6-15(26-11)17(24)22-13-4-2-3-12(7-13)9-25-18-14-8-21-23-16(14)19-10-20-18/h2-9,11H,10H2,1H3,(H,25,27)(H,22,23,24,26);1-9,11H,10H2,(H,25,28)(H3,21,26,29)(H,22,23,24,27);2-8,10H,9H2,1H3,(H,22,24)(H,19,20,21,23)
InChIKeyMXBKPFJLPJDIAF-UHFFFAOYSA-N
XLogP11.87
TPSA297.96 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001226.47
LogP ≤ 511.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(carbamothioylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-fluoro-4-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]thiophene-2-carboxamide with MolForge

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Related Compounds

3-fluoro-4-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 20597421
N-(1-acetyl-2,3-dihydroindol-6-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-benzoylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide
CID 158088571
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
4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetic acid
CID 158776034
4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 10226047
4-methoxy-3-[[3-[4-[2-methoxy-3-[methyl-(3-thiophen-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]-5-phenylphenyl]thiophen-3-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide
CID 145388036
bis(6-amino-5-methanimidoyl-1H-pyrimidine-4-thione);bis((3-aminophenyl)methanol);bis(3-(chloromethyl)aniline);bis(4-phenoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide);bis(3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)aniline);bis(thionyl dichloride)
CID 157230163
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;N-(5-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
CID 157357794
N-(2-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 158318071
N-[4-(cyanomethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-fluoro-4-methoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-methylsulfanylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 158335272
3-chloro-4-fluoro-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;4-hydroxy-3-methyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;methyl 3-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoyl]benzoate
CID 158925554
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

Frequently Asked Questions

What is the IUPAC name of 3-(carbamothioylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-fluoro-4-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]thiophene-2-carboxamide?
The IUPAC name of 3-(carbamothioylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-fluoro-4-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]thiophene-2-carboxamide (CID 159696422) is 3-(carbamothioylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-fluoro-4-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]thiophene-2-carboxamide.
What is the SMILES notation for 3-(carbamothioylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-fluoro-4-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]thiophene-2-carboxamide?
The canonical SMILES for 3-(carbamothioylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-fluoro-4-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]thiophene-2-carboxamide is COc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1F.Cc1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)s1.NC(=S)Nc1cccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1.
What is the InChIKey of 3-(carbamothioylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-fluoro-4-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]thiophene-2-carboxamide?
The InChIKey is MXBKPFJLPJDIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2S.C20H17N7OS2.C18H15N5OS2/c1-28-17-6-5-13(8-16(17)21)19(27)25-14-4-2-3-12(7-14)10-29-20-15-9-24-26-18(15)22-11-23-20;21-20(29)26-15-6-2-4-13(8-15)18(28)25-14-5-1-3-12(7-14)10-30-19-16-9-24-27-17(16)22-11-23-19;1-11-5-6-15(26-11)17(24)22-13-4-2-3-12(7-13)9-25-18-14-8-21-23-16(14)19-10-20-18/h2-9,11H,10H2,1H3,(H,25,27)(H,22,23,24,26);1-9,11H,10H2,(H,25,28)(H3,21,26,29)(H,22,23,24,27);2-8,10H,9H2,1H3,(H,22,24)(H,19,20,21,23).
What are the key properties of 3-(carbamothioylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-fluoro-4-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]thiophene-2-carboxamide?
3-(carbamothioylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-fluoro-4-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]thiophene-2-carboxamide has a molecular weight of 1226.47 g/mol, XLogP of 11.87, 17 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamothioylamino)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide;3-fluoro-4-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]thiophene-2-carboxamide is sourced from PubChem (CID 159696422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).