3-[[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C22H27N7O2S — CID 134130554

IUPAC3-[[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cc(Nc2nccc(Nc3cccc(S(N)(=O)=O)c3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C22H27N7O2S/c1-16-14-18(6-7-20(16)29-12-10-28(2)11-13-29)26-22-24-9-8-21(27-22)25-17-4-3-5-19(15-17)32(23,30)31/h3-9,14-15H,10-13H2,1-2H3,(H2,23,30,31)(H2,24,25,26,27)
InChIKeyZOBDMHGXSCZHMZ-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.67
Rot. Bonds6

About 3-[[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

3-[[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 134130554) has the molecular formula C22H27N7O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 3-[[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID134130554
Molecular FormulaC22H27N7O2S
Molecular Weight453.57 g/mol
Exact Mass453.19
IUPAC Name3-[[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cc(Nc2nccc(Nc3cccc(S(N)(=O)=O)c3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C22H27N7O2S/c1-16-14-18(6-7-20(16)29-12-10-28(2)11-13-29)26-22-24-9-8-21(27-22)25-17-4-3-5-19(15-17)32(23,30)31/h3-9,14-15H,10-13H2,1-2H3,(H2,23,30,31)(H2,24,25,26,27)
InChIKeyZOBDMHGXSCZHMZ-UHFFFAOYSA-N
XLogP2.67
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 134130554) is 3-[[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cc(Nc2nccc(Nc3cccc(S(N)(=O)=O)c3)n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 3-[[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is ZOBDMHGXSCZHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2S/c1-16-14-18(6-7-20(16)29-12-10-28(2)11-13-29)26-22-24-9-8-21(27-22)25-17-4-3-5-19(15-17)32(23,30)31/h3-9,14-15H,10-13H2,1-2H3,(H2,23,30,31)(H2,24,25,26,27).
What are the key properties of 3-[[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
3-[[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 453.57 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 134130554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).