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

C76H62N12O4S3 — CID 159297320

IUPACN-(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
SMILESCCn1c2ccccc2c2cc(NC(=O)c3cccc(CSc4cnccn4)c3)ccc21.O=C(Nc1cccc(Cc2ccccc2)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1cccc(Oc2ccccc2)c1)c1cccc(CSc2cnccn2)c1
InChIInChI=1S/C26H21N5OS.C26H22N4OS.C24H19N3O2S/c32-25(30-22-11-5-8-19(14-22)12-18-6-2-1-3-7-18)21-10-4-9-20(13-21)16-33-26-23-15-29-31-24(23)27-17-28-26;1-2-30-23-9-4-3-8-21(23)22-15-20(10-11-24(22)30)29-26(31)19-7-5-6-18(14-19)17-32-25-16-27-12-13-28-25;28-24(19-7-4-6-18(14-19)17-30-23-16-25-12-13-26-23)27-20-8-5-11-22(15-20)29-21-9-2-1-3-10-21/h1-11,13-15,17H,12,16H2,(H,30,32)(H,27,28,29,31);3-16H,2,17H2,1H3,(H,29,31);1-16H,17H2,(H,27,28)
InChIKeyLAWVNEMUNZOWJI-UHFFFAOYSA-N
MW1303.61 g/mol
LogP17.45
Rot. Bonds20

About 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

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 (PubChem CID 159297320) has the molecular formula C76H62N12O4S3 and a molecular weight of 1303.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID159297320
Molecular FormulaC76H62N12O4S3
Molecular Weight1303.61 g/mol
Exact Mass1302.42
IUPAC NameN-(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
SMILESCCn1c2ccccc2c2cc(NC(=O)c3cccc(CSc4cnccn4)c3)ccc21.O=C(Nc1cccc(Cc2ccccc2)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1cccc(Oc2ccccc2)c1)c1cccc(CSc2cnccn2)c1
InChIInChI=1S/C26H21N5OS.C26H22N4OS.C24H19N3O2S/c32-25(30-22-11-5-8-19(14-22)12-18-6-2-1-3-7-18)21-10-4-9-20(13-21)16-33-26-23-15-29-31-24(23)27-17-28-26;1-2-30-23-9-4-3-8-21(23)22-15-20(10-11-24(22)30)29-26(31)19-7-5-6-18(14-19)17-32-25-16-27-12-13-28-25;28-24(19-7-4-6-18(14-19)17-30-23-16-25-12-13-26-23)27-20-8-5-11-22(15-20)29-21-9-2-1-3-10-21/h1-11,13-15,17H,12,16H2,(H,30,32)(H,27,28,29,31);3-16H,2,17H2,1H3,(H,29,31);1-16H,17H2,(H,27,28)
InChIKeyLAWVNEMUNZOWJI-UHFFFAOYSA-N
XLogP17.45
TPSA207.48 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.61
LogP ≤ 517.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

N-[6-(4-chloro-2-cyclohexylphenoxy)-3-pyridinyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-phenylphenyl)-3-(pyrazin-2-ylsulfanylmethyl)benzamide
CID 157578999
N-(3,5-dichlorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-3-ylbenzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 158003028
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-phenoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597647
3-(7-(3,4-dimethoxyphenylamino)thiazolo[5,4-d]pyrimidin-5-yl)-N-(1H-indazol-5-yl)benzamide
CID 66551936
3-(isoquinolin-4-ylmethoxy)-N-[3-(2-methoxyethoxy)phenyl]benzamide;3-(isoquinolin-4-ylmethoxy)-N-(3,4,5-trimethoxyphenyl)benzamide;N-(8-prop-2-ynylnaphthalen-2-yl)-3-(1H-pyrazolo[3,4-c]pyridin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 157787209
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-chlorophenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3,4-diethoxyphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide
CID 158863886
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
N-[3-[2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]oxyphenyl]prop-2-enamide;N-[3-[5-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide
CID 159946496
N-(2,3-dihydro-1H-inden-5-yl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(4,6-dimethyl-2-pyridinyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[(2-methoxyphenyl)methyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 159979549

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c2ccccc2c2cc(NC(=O)c3cccc(CSc4cnccn4)c3)ccc21.O=C(Nc1cccc(Cc2ccccc2)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1cccc(Oc2ccccc2)c1)c1cccc(CSc2cnccn2)c1.
What is the InChIKey of 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?
The InChIKey is LAWVNEMUNZOWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5OS.C26H22N4OS.C24H19N3O2S/c32-25(30-22-11-5-8-19(14-22)12-18-6-2-1-3-7-18)21-10-4-9-20(13-21)16-33-26-23-15-29-31-24(23)27-17-28-26;1-2-30-23-9-4-3-8-21(23)22-15-20(10-11-24(22)30)29-26(31)19-7-5-6-18(14-19)17-32-25-16-27-12-13-28-25;28-24(19-7-4-6-18(14-19)17-30-23-16-25-12-13-26-23)27-20-8-5-11-22(15-20)29-21-9-2-1-3-10-21/h1-11,13-15,17H,12,16H2,(H,30,32)(H,27,28,29,31);3-16H,2,17H2,1H3,(H,29,31);1-16H,17H2,(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 1303.61 g/mol, XLogP of 17.45, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159297320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).