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

C59H51BrN16O5S4 — CID 158925638

IUPAC5-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
SMILESCN(C)c1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1.COc1cccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1OC.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccc(Br)s1
InChIInChI=1S/C21H20N6OS.C21H19N5O3S.C17H12BrN5OS2/c1-27(2)17-8-6-15(7-9-17)20(28)25-16-5-3-4-14(10-16)12-29-21-18-11-24-26-19(18)22-13-23-21;1-28-17-8-4-7-15(18(17)29-2)20(27)25-14-6-3-5-13(9-14)11-30-21-16-10-24-26-19(16)22-12-23-21;18-14-5-4-13(26-14)16(24)22-11-3-1-2-10(6-11)8-25-17-12-7-21-23-15(12)19-9-20-17/h3-11,13H,12H2,1-2H3,(H,25,28)(H,22,23,24,26);3-10,12H,11H2,1-2H3,(H,25,27)(H,22,23,24,26);1-7,9H,8H2,(H,22,24)(H,19,20,21,23)
InChIKeyJIKFLZAYCLRDJG-UHFFFAOYSA-N
MW1272.34 g/mol
LogP12.60
Rot. Bonds18

About 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

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 (PubChem CID 158925638) has the molecular formula C59H51BrN16O5S4 and a molecular weight of 1272.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID158925638
Molecular FormulaC59H51BrN16O5S4
Molecular Weight1272.34 g/mol
Exact Mass1270.23
IUPAC Name5-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
SMILESCN(C)c1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1.COc1cccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1OC.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccc(Br)s1
InChIInChI=1S/C21H20N6OS.C21H19N5O3S.C17H12BrN5OS2/c1-27(2)17-8-6-15(7-9-17)20(28)25-16-5-3-4-14(10-16)12-29-21-18-11-24-26-19(18)22-13-23-21;1-28-17-8-4-7-15(18(17)29-2)20(27)25-14-6-3-5-13(9-14)11-30-21-16-10-24-26-19(16)22-12-23-21;18-14-5-4-13(26-14)16(24)22-11-3-1-2-10(6-11)8-25-17-12-7-21-23-15(12)19-9-20-17/h3-11,13H,12H2,1-2H3,(H,25,28)(H,22,23,24,26);3-10,12H,11H2,1-2H3,(H,25,27)(H,22,23,24,26);1-7,9H,8H2,(H,22,24)(H,19,20,21,23)
InChIKeyJIKFLZAYCLRDJG-UHFFFAOYSA-N
XLogP12.60
TPSA272.38 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001272.34
LogP ≤ 512.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 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 with MolForge

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Related Compounds

2,3-dimethoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]benzamide
CID 20597246
N-(1,3-benzodioxol-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,5-dibromo-4-methylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-phenyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 159515298
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
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
N-[4-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-butan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 160109757
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1ccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)cc1.COc1cccc(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)c1OC.O=C(Nc1cccc(CSc2ncnc3[nH]ncc23)c1)c1ccc(Br)s1.
What is the InChIKey of 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?
The InChIKey is JIKFLZAYCLRDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS.C21H19N5O3S.C17H12BrN5OS2/c1-27(2)17-8-6-15(7-9-17)20(28)25-16-5-3-4-14(10-16)12-29-21-18-11-24-26-19(18)22-13-23-21;1-28-17-8-4-7-15(18(17)29-2)20(27)25-14-6-3-5-13(9-14)11-30-21-16-10-24-26-19(16)22-12-23-21;18-14-5-4-13(26-14)16(24)22-11-3-1-2-10(6-11)8-25-17-12-7-21-23-15(12)19-9-20-17/h3-11,13H,12H2,1-2H3,(H,25,28)(H,22,23,24,26);3-10,12H,11H2,1-2H3,(H,25,27)(H,22,23,24,26);1-7,9H,8H2,(H,22,24)(H,19,20,21,23).
What are the key properties of 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?
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 has a molecular weight of 1272.34 g/mol, XLogP of 12.60, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158925638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).