N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide

C25H28N8O2S — CID 53357593

IUPACN-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C25H28N8O2S/c1-18-26-23(17-25(27-18)33-13-11-32(2)12-14-33)28-24-16-22(29-30-24)19-7-6-8-20(15-19)31-36(34,35)21-9-4-3-5-10-21/h3-10,15-17,31H,11-14H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyQWLOMYFDXCOOFH-UHFFFAOYSA-N
MW504.62 g/mol
LogP3.47
Rot. Bonds7

About N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide

N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 53357593) has the molecular formula C25H28N8O2S and a molecular weight of 504.62 g/mol. Its IUPAC name is N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
PubChem CID53357593
Molecular FormulaC25H28N8O2S
Molecular Weight504.62 g/mol
Exact Mass504.21
IUPAC NameN-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C25H28N8O2S/c1-18-26-23(17-25(27-18)33-13-11-32(2)12-14-33)28-24-16-22(29-30-24)19-7-6-8-20(15-19)31-36(34,35)21-9-4-3-5-10-21/h3-10,15-17,31H,11-14H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyQWLOMYFDXCOOFH-UHFFFAOYSA-N
XLogP3.47
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Enmd-2076
CID 16041424
N-[5-(3-fluorophenyl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)-2-(phenylsulfanyl)pyrimidin-4-amine
CID 138376543
[5-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-[4-(4-methyl-piperazin-1-yl)-phenyl]-amine
CID 59186489
4-Pyrimidinamine, 6-(4-methyl-1-piperazinyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(1Z)-2-phenylethenyl]-
CID 49831008
N-[3-[3-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
CID 56659759
N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]butane-1-sulfonamide
CID 56659825
N-[3-[3-[[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
CID 56663233
N-[3-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
CID 56666663
N-[3-[3-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
CID 56676922
3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
CID 56676977
N-[3-[3-[[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
CID 56683569
[5-(3-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-[4-(4-methyl-piperazin-1-yl)-phenyl]-amine
CID 59186482

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide (CID 53357593) is N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide is Cc1nc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)cc(N2CCN(C)CC2)n1.
What is the InChIKey of N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is QWLOMYFDXCOOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2S/c1-18-26-23(17-25(27-18)33-13-11-32(2)12-14-33)28-24-16-22(29-30-24)19-7-6-8-20(15-19)31-36(34,35)21-9-4-3-5-10-21/h3-10,15-17,31H,11-14H2,1-2H3,(H2,26,27,28,29,30).
What are the key properties of N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 504.62 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 53357593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).