N-tert-butyl-3-[[4-[4-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]-5-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide

C53H68N14O4S2 — CID 91201555

About N-tert-butyl-3-[[4-[4-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]-5-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide

N-tert-butyl-3-[[4-[4-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]-5-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 91201555) has the molecular formula C53H68N14O4S2 and a molecular weight of 1029.35 g/mol. Its IUPAC name is N-tert-butyl-3-[[4-[4-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]-5-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-3-[[4-[4-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]-5-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
• PubChem CID: 91201555
• Molecular Formula: C53H68N14O4S2
• Molecular Weight: 1029.35 g/mol
• Exact Mass: 1028.50
• IUPAC Name: N-tert-butyl-3-[[4-[4-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]-5-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
• SMILES: Cc1cnc(Nc2ccc(N3CCNCC3)cc2)nc1Nc1cc(CN2CCN(c3ccc(Nc4ncc(C)c(Nc5cccc(S(=O)(=O)N6C(C)CCC6C)c5)n4)cc3)CC2)cc(S(=O)(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C53H68N14O4S2/c1-36-33-55-51(61-49(36)57-43-9-8-10-47(31-43)73(70,71)67-38(3)11-12-39(67)4)59-42-15-19-46(20-16-42)66-27-25-64(26-28-66)35-40-29-44(32-48(30-40)72(68,69)63-53(5,6)7)58-50-37(2)34-56-52(62-50)60-41-13-17-45(18-14-41)65-23-21-54-22-24-65/h8-10,13-20,29-34,38-39,54,63H,11-12,21-28,35H2,1-7H3,(H2,55,57,59,61)(H2,56,58,60,62)
• InChIKey: KSCFATVUDCXETP-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 204.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1029.35
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[4-[4-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]-5-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?

The IUPAC name of N-tert-butyl-3-[[4-[4-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]-5-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide (CID 91201555) is N-tert-butyl-3-[[4-[4-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]-5-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-tert-butyl-3-[[4-[4-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]-5-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?

The canonical SMILES for N-tert-butyl-3-[[4-[4-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]-5-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(N3CCNCC3)cc2)nc1Nc1cc(CN2CCN(c3ccc(Nc4ncc(C)c(Nc5cccc(S(=O)(=O)N6C(C)CCC6C)c5)n4)cc3)CC2)cc(S(=O)(=O)NC(C)(C)C)c1.

What is the InChIKey of N-tert-butyl-3-[[4-[4-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]-5-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?

The InChIKey is KSCFATVUDCXETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H68N14O4S2/c1-36-33-55-51(61-49(36)57-43-9-8-10-47(31-43)73(70,71)67-38(3)11-12-39(67)4)59-42-15-19-46(20-16-42)66-27-25-64(26-28-66)35-40-29-44(32-48(30-40)72(68,69)63-53(5,6)7)58-50-37(2)34-56-52(62-50)60-41-13-17-45(18-14-41)65-23-21-54-22-24-65/h8-10,13-20,29-34,38-39,54,63H,11-12,21-28,35H2,1-7H3,(H2,55,57,59,61)(H2,56,58,60,62).

What are the key properties of N-tert-butyl-3-[[4-[4-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]-5-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?

N-tert-butyl-3-[[4-[4-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]-5-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 1029.35 g/mol, XLogP of 8.23, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[[4-[4-[[4-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylanilino]-5-methylpyrimidin-2-yl]amino]phenyl]piperazin-1-yl]methyl]-5-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 91201555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).