4-[2-[4-(4-formylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-pyridin-4-ylbenzenesulfonohydrazide

C27H26N8O4S — CID 142145673

IUPAC4-[2-[4-(4-formylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-pyridin-4-ylbenzenesulfonohydrazide
SMILESNN(c1ccncc1)S(=O)(=O)c1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C=O)CC4)cc3)n2)cc1
InChIInChI=1S/C27H26N8O4S/c28-35(23-9-12-29-13-10-23)40(38,39)24-7-3-20(4-8-24)25-11-14-30-27(32-25)31-22-5-1-21(2-6-22)26(37)34-17-15-33(19-36)16-18-34/h1-14,19H,15-18,28H2,(H,30,31,32)
InChIKeyQOQAJAHSUCNJLU-UHFFFAOYSA-N
MW558.62 g/mol
LogP2.27
Rot. Bonds8

About 4-[2-[4-(4-formylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-pyridin-4-ylbenzenesulfonohydrazide

4-[2-[4-(4-formylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-pyridin-4-ylbenzenesulfonohydrazide (PubChem CID 142145673) has the molecular formula C27H26N8O4S and a molecular weight of 558.62 g/mol. Its IUPAC name is 4-[2-[4-(4-formylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-pyridin-4-ylbenzenesulfonohydrazide.

Molecular Properties

Compound Name4-[2-[4-(4-formylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-pyridin-4-ylbenzenesulfonohydrazide
PubChem CID142145673
Molecular FormulaC27H26N8O4S
Molecular Weight558.62 g/mol
Exact Mass558.18
IUPAC Name4-[2-[4-(4-formylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-pyridin-4-ylbenzenesulfonohydrazide
SMILESNN(c1ccncc1)S(=O)(=O)c1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C=O)CC4)cc3)n2)cc1
InChIInChI=1S/C27H26N8O4S/c28-35(23-9-12-29-13-10-23)40(38,39)24-7-3-20(4-8-24)25-11-14-30-27(32-25)31-22-5-1-21(2-6-22)26(37)34-17-15-33(19-36)16-18-34/h1-14,19H,15-18,28H2,(H,30,31,32)
InChIKeyQOQAJAHSUCNJLU-UHFFFAOYSA-N
XLogP2.27
TPSA154.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.62
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 58716573
[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-[4-[[4-(4-pyridin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58716634
[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 58599465
piperazin-1-yl-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58716570
acetaldehyde;1-[4-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-phenylurea
CID 142946245
1-[4-[4-[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716721
1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716646
[4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane
CID 142946383
4-[4-[[4-[4-[amino(1-sulfanylpropyl)amino]phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide
CID 142145435
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58599486
methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302944
1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716636

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-formylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-pyridin-4-ylbenzenesulfonohydrazide?
The IUPAC name of 4-[2-[4-(4-formylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-pyridin-4-ylbenzenesulfonohydrazide (CID 142145673) is 4-[2-[4-(4-formylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-pyridin-4-ylbenzenesulfonohydrazide.
What is the SMILES notation for 4-[2-[4-(4-formylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-pyridin-4-ylbenzenesulfonohydrazide?
The canonical SMILES for 4-[2-[4-(4-formylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-pyridin-4-ylbenzenesulfonohydrazide is NN(c1ccncc1)S(=O)(=O)c1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C=O)CC4)cc3)n2)cc1.
What is the InChIKey of 4-[2-[4-(4-formylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-pyridin-4-ylbenzenesulfonohydrazide?
The InChIKey is QOQAJAHSUCNJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O4S/c28-35(23-9-12-29-13-10-23)40(38,39)24-7-3-20(4-8-24)25-11-14-30-27(32-25)31-22-5-1-21(2-6-22)26(37)34-17-15-33(19-36)16-18-34/h1-14,19H,15-18,28H2,(H,30,31,32).
What are the key properties of 4-[2-[4-(4-formylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-pyridin-4-ylbenzenesulfonohydrazide?
4-[2-[4-(4-formylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-pyridin-4-ylbenzenesulfonohydrazide has a molecular weight of 558.62 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-formylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-pyridin-4-ylbenzenesulfonohydrazide is sourced from PubChem (CID 142145673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).