N-[3-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide

C26H30N8O3S — CID 56666663

IUPACN-[3-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C26H30N8O3S/c1-19-27-24(18-26(28-19)34-12-10-33(11-13-34)14-15-35)29-25-17-23(30-31-25)20-6-5-7-21(16-20)32-38(36,37)22-8-3-2-4-9-22/h2-9,16-18,32,35H,10-15H2,1H3,(H2,27,28,29,30,31)
InChIKeyXOXLQQMYDRDXNU-UHFFFAOYSA-N
MW534.65 g/mol
LogP2.83
Rot. Bonds9

About N-[3-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide

N-[3-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 56666663) has the molecular formula C26H30N8O3S and a molecular weight of 534.65 g/mol. Its IUPAC name is N-[3-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
PubChem CID56666663
Molecular FormulaC26H30N8O3S
Molecular Weight534.65 g/mol
Exact Mass534.22
IUPAC NameN-[3-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C26H30N8O3S/c1-19-27-24(18-26(28-19)34-12-10-33(11-13-34)14-15-35)29-25-17-23(30-31-25)20-6-5-7-21(16-20)32-38(36,37)22-8-3-2-4-9-22/h2-9,16-18,32,35H,10-15H2,1H3,(H2,27,28,29,30,31)
InChIKeyXOXLQQMYDRDXNU-UHFFFAOYSA-N
XLogP2.83
TPSA139.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 56663289
3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide
CID 52931896
3-methyl-N-[3-[5-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-2H-pyrrol-3-yl]phenyl]benzenesulfonamide
CID 161285183
N-[2-[4-(6-chloro-2-methylpyrimidin-4-yl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 167960205
2-[4-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 4178655
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 52669079
2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 89258443
2-[4-[2-methyl-6-[(5-nitropyrimidin-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 58748694
4-(benzenesulfonyl)-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyridin-2-amine
CID 144988154
6-(benzenesulfonamido)-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50773023
2-[4-[6-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol
CID 59837652
2-methyl-6-(4-methylsulfonylpiperidin-1-yl)-N-phenylpyrimidin-4-amine
CID 154780681

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide (CID 56666663) is N-[3-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide is Cc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)cc(N2CCN(CCO)CC2)n1.
What is the InChIKey of N-[3-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is XOXLQQMYDRDXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3S/c1-19-27-24(18-26(28-19)34-12-10-33(11-13-34)14-15-35)29-25-17-23(30-31-25)20-6-5-7-21(16-20)32-38(36,37)22-8-3-2-4-9-22/h2-9,16-18,32,35H,10-15H2,1H3,(H2,27,28,29,30,31).
What are the key properties of N-[3-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
N-[3-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 534.65 g/mol, XLogP of 2.83, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 56666663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).