N-tert-butyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C27H37N7O2S — CID 129046542

IUPACN-tert-butyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C27H37N7O2S/c1-19-7-8-22(17-24(19)37(35,36)32-27(3,4)5)29-25-20(2)18-28-26(31-25)30-21-9-11-23(12-10-21)34-15-13-33(6)14-16-34/h7-12,17-18,32H,13-16H2,1-6H3,(H2,28,29,30,31)
InChIKeyICRBLFMYPQRLKW-UHFFFAOYSA-N
MW523.71 g/mol
LogP4.41
Rot. Bonds7

About N-tert-butyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

N-tert-butyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 129046542) has the molecular formula C27H37N7O2S and a molecular weight of 523.71 g/mol. Its IUPAC name is N-tert-butyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID129046542
Molecular FormulaC27H37N7O2S
Molecular Weight523.71 g/mol
Exact Mass523.27
IUPAC NameN-tert-butyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C27H37N7O2S/c1-19-7-8-22(17-24(19)37(35,36)32-27(3,4)5)29-25-20(2)18-28-26(31-25)30-21-9-11-23(12-10-21)34-15-13-33(6)14-16-34/h7-12,17-18,32H,13-16H2,1-6H3,(H2,28,29,30,31)
InChIKeyICRBLFMYPQRLKW-UHFFFAOYSA-N
XLogP4.41
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.71
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-tert-butyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 129046542) is N-tert-butyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1ccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is ICRBLFMYPQRLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O2S/c1-19-7-8-22(17-24(19)37(35,36)32-27(3,4)5)29-25-20(2)18-28-26(31-25)30-21-9-11-23(12-10-21)34-15-13-33(6)14-16-34/h7-12,17-18,32H,13-16H2,1-6H3,(H2,28,29,30,31).
What are the key properties of N-tert-butyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-tert-butyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 523.71 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 129046542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).