N-[4-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(9-ethylcarbazol-3-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

C71H61BrN16O4S3 — CID 159666327

IUPACN-[4-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(9-ethylcarbazol-3-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCC(C)Oc1cccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)c1.CCn1c2ccccc2c2cc(NC(=O)c3cccc(CSc4ncnc5[nH]ncc45)c3)ccc21.Cn1cc(Br)c(-c2ccc(NC(=O)c3cccc(CSc4cnccn4)c3)cc2)n1
InChIInChI=1S/C27H22N6OS.C22H18BrN5OS.C22H21N5O2S/c1-2-33-23-9-4-3-8-20(23)21-13-19(10-11-24(21)33)31-26(34)18-7-5-6-17(12-18)15-35-27-22-14-30-32-25(22)28-16-29-27;1-28-13-19(23)21(27-28)16-5-7-18(8-6-16)26-22(29)17-4-2-3-15(11-17)14-30-20-12-24-9-10-25-20;1-14(2)29-18-8-4-7-17(10-18)26-21(28)16-6-3-5-15(9-16)12-30-22-19-11-25-27-20(19)23-13-24-22/h3-14,16H,2,15H2,1H3,(H,31,34)(H,28,29,30,32);2-13H,14H2,1H3,(H,26,29);3-11,13-14H,12H2,1-2H3,(H,26,28)(H,23,24,25,27)
InChIKeyMTLHYFQIYLHUDU-UHFFFAOYSA-N
MW1378.48 g/mol
LogP15.89
Rot. Bonds19

About N-[4-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(9-ethylcarbazol-3-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide

N-[4-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(9-ethylcarbazol-3-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (PubChem CID 159666327) has the molecular formula C71H61BrN16O4S3 and a molecular weight of 1378.48 g/mol. Its IUPAC name is N-[4-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(9-ethylcarbazol-3-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(9-ethylcarbazol-3-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
PubChem CID159666327
Molecular FormulaC71H61BrN16O4S3
Molecular Weight1378.48 g/mol
Exact Mass1376.34
IUPAC NameN-[4-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(9-ethylcarbazol-3-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
SMILESCC(C)Oc1cccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)c1.CCn1c2ccccc2c2cc(NC(=O)c3cccc(CSc4ncnc5[nH]ncc45)c3)ccc21.Cn1cc(Br)c(-c2ccc(NC(=O)c3cccc(CSc4cnccn4)c3)cc2)n1
InChIInChI=1S/C27H22N6OS.C22H18BrN5OS.C22H21N5O2S/c1-2-33-23-9-4-3-8-20(23)21-13-19(10-11-24(21)33)31-26(34)18-7-5-6-17(12-18)15-35-27-22-14-30-32-25(22)28-16-29-27;1-28-13-19(23)21(27-28)16-5-7-18(8-6-16)26-22(29)17-4-2-3-15(11-17)14-30-20-12-24-9-10-25-20;1-14(2)29-18-8-4-7-17(10-18)26-21(28)16-6-3-5-15(9-16)12-30-22-19-11-25-27-20(19)23-13-24-22/h3-14,16H,2,15H2,1H3,(H,31,34)(H,28,29,30,32);2-13H,14H2,1H3,(H,26,29);3-11,13-14H,12H2,1-2H3,(H,26,28)(H,23,24,25,27)
InChIKeyMTLHYFQIYLHUDU-UHFFFAOYSA-N
XLogP15.89
TPSA253.98 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001378.48
LogP ≤ 515.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze N-[4-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(9-ethylcarbazol-3-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide with MolForge

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Related Compounds

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-cyanophenyl)-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 161784035
N-(3-benzylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(9-ethylcarbazol-3-yl)-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(3-phenoxyphenyl)-3-(pyrazin-2-ylsulfanylmethyl)benzamide
CID 159297320
5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;5-methyl-2,3-dihydroisoindol-1-one;2-methylfuro[3,2-c]pyridin-4-amine;3-methylfuro[3,2-c]pyridin-4-amine;2-methyl-1H-imidazo[4,5-c]pyridin-4-amine;6-methyl-3H-imidazo[4,5-c]pyridine;3-methyl-1H-imidazo[4,5-c]pyridin-3-ium-4-amine;6-methyl-1H-indazol-3-amine;5-methyl-1H-indole;6-methyl-1H-indole;5-methyl-3H-isoindol-1-amine;5-methyl-1H-pyrazolo[4,5-b]pyridine;5-methyl-1H-pyrazolo[5,4-b]pyridine;6-methyl-1H-pyrazolo[4,5-b]pyridine;5-methyl-1H-pyrazolo[5,4-c]pyridine;6-methyl-1H-pyrazolo[4,5-c]pyridine;5-methyl-1H-pyrrolo[3,2-b]pyridine;6-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;3-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;bis(5-methyl-1H-pyrrolo[2,3-c]pyridine);6-methyl-1H-pyrrolo[3,2-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine;3-methylthieno[3,2-c]pyridin-4-amine
CID 159869778
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
3-methyl-5H-cyclopenta[c]pyridine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;5-methyl-2,3-dihydroisoindol-1-one;2-methylfuro[3,2-c]pyridin-4-amine;3-methylfuro[3,2-c]pyridin-4-amine;3-methyl-1H-imidazo[4,5-c]pyridin-3-ium-4-amine;5-methyl-1H-indazole;5-methyl-3H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;6-methyl-1H-isoindole;5-methyl-1H-pyrazolo[4,5-b]pyridine;5-methyl-1H-pyrazolo[5,4-b]pyridine;5-methyl-1H-pyrazolo[5,4-c]pyridine;bis(3-methyl-5H-pyrrolo[3,4-b]pyridine);5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;3-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;5-methyl-1H-pyrrolo[2,3-c]pyridine;5-methyl-3H-pyrrolo[2,3-c]pyridine;6-methyl-1H-pyrrolo[3,4-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine;3-methylthieno[3,2-c]pyridin-4-amine
CID 160344015
3-methyl-5H-cyclopenta[b]pyridine;3-methyl-5H-cyclopenta[c]pyridine;5-methyl-2,3-dihydro-1H-indole;6-methyl-2,3-dihydro-1H-indole;5-methyl-2,3-dihydroisoindol-1-one;2-methylfuro[3,2-c]pyridin-4-amine;3-methylfuro[3,2-c]pyridin-4-amine;3-methylimidazo[4,5-c]pyridin-4-amine;5-methyl-1H-indazole;5-methyl-3H-indazole;5-methyl-1H-indole;6-methyl-1H-indole;6-methyl-1H-isoindole;5-methyl-1H-pyrazolo[4,5-b]pyridine;5-methyl-1H-pyrazolo[5,4-b]pyridine;5-methyl-1H-pyrazolo[5,4-c]pyridine;3-methyl-5H-pyrrolo[3,4-b]pyridine;5-methyl-1H-pyrrolo[2,3-b]pyridine;5-methyl-1H-pyrrolo[3,2-b]pyridine;2-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;3-methyl-1H-pyrrolo[3,2-c]pyridin-4-amine;5-methyl-1H-pyrrolo[2,3-c]pyridine;5-methyl-3H-pyrrolo[2,3-c]pyridine;6-methyl-1H-pyrrolo[3,4-c]pyridine;2-methylthieno[3,2-c]pyridin-4-amine;3-methylthieno[3,2-c]pyridin-4-amine
CID 160575540
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(9H-fluoren-2-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 160664958
N-(3,5-ditert-butylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide
CID 161248440
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(9-ethylcarbazol-3-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[4-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(9-ethylcarbazol-3-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide (CID 159666327) is N-[4-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(9-ethylcarbazol-3-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[4-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(9-ethylcarbazol-3-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[4-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(9-ethylcarbazol-3-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is CC(C)Oc1cccc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)c1.CCn1c2ccccc2c2cc(NC(=O)c3cccc(CSc4ncnc5[nH]ncc45)c3)ccc21.Cn1cc(Br)c(-c2ccc(NC(=O)c3cccc(CSc4cnccn4)c3)cc2)n1.
What is the InChIKey of N-[4-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(9-ethylcarbazol-3-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
The InChIKey is MTLHYFQIYLHUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6OS.C22H18BrN5OS.C22H21N5O2S/c1-2-33-23-9-4-3-8-20(23)21-13-19(10-11-24(21)33)31-26(34)18-7-5-6-17(12-18)15-35-27-22-14-30-32-25(22)28-16-29-27;1-28-13-19(23)21(27-28)16-5-7-18(8-6-16)26-22(29)17-4-2-3-15(11-17)14-30-20-12-24-9-10-25-20;1-14(2)29-18-8-4-7-17(10-18)26-21(28)16-6-3-5-15(9-16)12-30-22-19-11-25-27-20(19)23-13-24-22/h3-14,16H,2,15H2,1H3,(H,31,34)(H,28,29,30,32);2-13H,14H2,1H3,(H,26,29);3-11,13-14H,12H2,1-2H3,(H,26,28)(H,23,24,25,27).
What are the key properties of N-[4-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(9-ethylcarbazol-3-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide?
N-[4-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(9-ethylcarbazol-3-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide has a molecular weight of 1378.48 g/mol, XLogP of 15.89, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide;N-(9-ethylcarbazol-3-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-propan-2-yloxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 159666327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).