N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide

C75H64N16O5S4 — CID 158433212

IUPACN-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)ccc1C(C)C.O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1cccc(CSc2cnccn2)c1.O=C(Nc1cccc(-c2ccccc2)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C27H22N6O3S2.C25H19N5OS.C23H23N5OS/c34-27(21-6-4-5-20(17-21)19-37-26-18-28-15-16-29-26)31-22-9-11-24(12-10-22)38(35,36)32-25-13-14-30-33(25)23-7-2-1-3-8-23;31-24(29-21-11-5-9-19(13-21)18-7-2-1-3-8-18)20-10-4-6-17(12-20)15-32-25-22-14-28-30-23(22)26-16-27-25;1-14(2)19-8-7-18(9-15(19)3)27-22(29)17-6-4-5-16(10-17)12-30-23-20-11-26-28-21(20)24-13-25-23/h1-18,32H,19H2,(H,31,34);1-14,16H,15H2,(H,29,31)(H,26,27,28,30);4-11,13-14H,12H2,1-3H3,(H,27,29)(H,24,25,26,28)
InChIKeyHBXHZTLOOMXOSJ-UHFFFAOYSA-N
MW1397.71 g/mol
LogP15.90
Rot. Bonds21

About N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide

N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide (PubChem CID 158433212) has the molecular formula C75H64N16O5S4 and a molecular weight of 1397.71 g/mol. Its IUPAC name is N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide
PubChem CID158433212
Molecular FormulaC75H64N16O5S4
Molecular Weight1397.71 g/mol
Exact Mass1396.41
IUPAC NameN-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)ccc1C(C)C.O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1cccc(CSc2cnccn2)c1.O=C(Nc1cccc(-c2ccccc2)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C27H22N6O3S2.C25H19N5OS.C23H23N5OS/c34-27(21-6-4-5-20(17-21)19-37-26-18-28-15-16-29-26)31-22-9-11-24(12-10-22)38(35,36)32-25-13-14-30-33(25)23-7-2-1-3-8-23;31-24(29-21-11-5-9-19(13-21)18-7-2-1-3-8-18)20-10-4-6-17(12-20)15-32-25-22-14-28-30-23(22)26-16-27-25;1-14(2)19-8-7-18(9-15(19)3)27-22(29)17-6-4-5-16(10-17)12-30-23-20-11-26-28-21(20)24-13-25-23/h1-18,32H,19H2,(H,31,34);1-14,16H,15H2,(H,29,31)(H,26,27,28,30);4-11,13-14H,12H2,1-3H3,(H,27,29)(H,24,25,26,28)
InChIKeyHBXHZTLOOMXOSJ-UHFFFAOYSA-N
XLogP15.90
TPSA285.99 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001397.71
LogP ≤ 515.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide with MolForge

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Related Compounds

N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597658
N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597649
N-(3-phenylphenyl)-3-(pyrazin-2-ylsulfanylmethyl)benzamide
CID 20597650
N-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 10201187
3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 20597669
N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide
CID 20597673
N-(4-propylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597722
3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)-N-quinolin-6-ylbenzamide
CID 10223398
N-phenyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzamide
CID 55861691
N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 20597704
N-(3-methoxy-4-phenylphenyl)-3-(pyrazin-2-ylsulfanylmethyl)benzamide
CID 20597642
N-isoquinolin-5-yl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 20597729

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide?
The IUPAC name of N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide (CID 158433212) is N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide is Cc1cc(NC(=O)c2cccc(CSc3ncnc4[nH]ncc34)c2)ccc1C(C)C.O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1cccc(CSc2cnccn2)c1.O=C(Nc1cccc(-c2ccccc2)c1)c1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide?
The InChIKey is HBXHZTLOOMXOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O3S2.C25H19N5OS.C23H23N5OS/c34-27(21-6-4-5-20(17-21)19-37-26-18-28-15-16-29-26)31-22-9-11-24(12-10-22)38(35,36)32-25-13-14-30-33(25)23-7-2-1-3-8-23;31-24(29-21-11-5-9-19(13-21)18-7-2-1-3-8-18)20-10-4-6-17(12-20)15-32-25-22-14-28-30-23(22)26-16-27-25;1-14(2)19-8-7-18(9-15(19)3)27-22(29)17-6-4-5-16(10-17)12-30-23-20-11-26-28-21(20)24-13-25-23/h1-18,32H,19H2,(H,31,34);1-14,16H,15H2,(H,29,31)(H,26,27,28,30);4-11,13-14H,12H2,1-3H3,(H,27,29)(H,24,25,26,28).
What are the key properties of N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide?
N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide has a molecular weight of 1397.71 g/mol, XLogP of 15.90, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-(3-phenylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide;N-[4-[(2-phenylpyrazol-3-yl)sulfamoyl]phenyl]-3-(pyrazin-2-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 158433212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).