N-[4-[4-(6-benzyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide

C31H31N7O3S — CID 46132351

IUPACN-[4-[4-(6-benzyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(Cc4ccccc4)nc4c3c(C)nn4-c3ccccc3)CC2)cc1
InChIInChI=1S/C31H31N7O3S/c1-22-29-30(36-17-19-37(20-18-36)42(40,41)27-15-13-25(14-16-27)32-23(2)39)33-28(21-24-9-5-3-6-10-24)34-31(29)38(35-22)26-11-7-4-8-12-26/h3-16H,17-21H2,1-2H3,(H,32,39)
InChIKeyYGARPQFSDTUNPM-UHFFFAOYSA-N
MW581.70 g/mol
LogP4.18
Rot. Bonds7

About N-[4-[4-(6-benzyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide

N-[4-[4-(6-benzyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 46132351) has the molecular formula C31H31N7O3S and a molecular weight of 581.70 g/mol. Its IUPAC name is N-[4-[4-(6-benzyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(6-benzyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
PubChem CID46132351
Molecular FormulaC31H31N7O3S
Molecular Weight581.70 g/mol
Exact Mass581.22
IUPAC NameN-[4-[4-(6-benzyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(Cc4ccccc4)nc4c3c(C)nn4-c3ccccc3)CC2)cc1
InChIInChI=1S/C31H31N7O3S/c1-22-29-30(36-17-19-37(20-18-36)42(40,41)27-15-13-25(14-16-27)32-23(2)39)33-28(21-24-9-5-3-6-10-24)34-31(29)38(35-22)26-11-7-4-8-12-26/h3-16H,17-21H2,1-2H3,(H,32,39)
InChIKeyYGARPQFSDTUNPM-UHFFFAOYSA-N
XLogP4.18
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.70
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-((6-chloro-3-(3-(N,N-dimethylsulfamoyl)phenyl)-2-methylimidazo[1,2-b]pyridazin-8-yl)amino)ethyl)acetamide
CID 91758319
[5-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-[4-(4-methyl-piperazin-1-yl)-phenyl]-amine
CID 59186489
7-(difluoromethyl)-N-[4-(methylsulfamoyl)phenyl]-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2945206
N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
CID 53357593
3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
CID 56676977
[5-(3-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-[4-(4-methyl-piperazin-1-yl)-phenyl]-amine
CID 59186482
1,3-dimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazolo[4,5-e][1,2,4]triazin-5-amine
CID 90654802
N-[(3R)-1-[3-[3-(dimethylsulfamoyl)phenyl]-2,6-dimethyl-imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217252
N-(4-{[(2-methylphenyl)amino]sulfonyl}phenyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1169195
(3-Benzyl-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-[4-(pyrrolidine-1-sulfonyl)-phenyl]-amine
CID 3228228
(3-Benzyl-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-[4-(2-methyl-piperidine-1-sulfonyl)-phenyl]-amine
CID 3228229
5,7-dimethyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 4312580

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(6-benzyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-(6-benzyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide (CID 46132351) is N-[4-[4-(6-benzyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-(6-benzyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-(6-benzyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(Cc4ccccc4)nc4c3c(C)nn4-c3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-[4-(6-benzyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is YGARPQFSDTUNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O3S/c1-22-29-30(36-17-19-37(20-18-36)42(40,41)27-15-13-25(14-16-27)32-23(2)39)33-28(21-24-9-5-3-6-10-24)34-31(29)38(35-22)26-11-7-4-8-12-26/h3-16H,17-21H2,1-2H3,(H,32,39).
What are the key properties of N-[4-[4-(6-benzyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide?
N-[4-[4-(6-benzyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 581.70 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(6-benzyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 46132351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).