N-cyclohexyl-3-[[2-[4-[4-[2-[ethyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide

C53H68N14O4S2 — CID 89101365

About N-cyclohexyl-3-[[2-[4-[4-[2-[ethyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide

N-cyclohexyl-3-[[2-[4-[4-[2-[ethyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 89101365) has the molecular formula C53H68N14O4S2 and a molecular weight of 1029.35 g/mol. Its IUPAC name is N-cyclohexyl-3-[[2-[4-[4-[2-[ethyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-cyclohexyl-3-[[2-[4-[4-[2-[ethyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
• PubChem CID: 89101365
• Molecular Formula: C53H68N14O4S2
• Molecular Weight: 1029.35 g/mol
• Exact Mass: 1028.50
• IUPAC Name: N-cyclohexyl-3-[[2-[4-[4-[2-[ethyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
• SMILES: CCN(CCN1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC5CCCCC5)c4)n3)cc2)CC1)S(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1
• InChI: InChI=1S/C53H68N14O4S2/c1-5-67(73(70,71)49-16-10-14-45(36-49)57-51-40(3)38-55-53(61-51)58-41-17-21-46(22-18-41)65-30-25-63(4)26-31-65)34-29-64-27-32-66(33-28-64)47-23-19-42(20-24-47)59-52-54-37-39(2)50(60-52)56-44-13-9-15-48(35-44)72(68,69)62-43-11-7-6-8-12-43/h9-10,13-24,35-38,43,62H,5-8,11-12,25-34H2,1-4H3,(H2,54,56,59,60)(H2,55,57,58,61)
• InChIKey: XOHQRZXRAVXZIQ-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 196.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.35
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	5
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-cyclohexyl-3-[[2-[4-[4-[2-[ethyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?

The IUPAC name of N-cyclohexyl-3-[[2-[4-[4-[2-[ethyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (CID 89101365) is N-cyclohexyl-3-[[2-[4-[4-[2-[ethyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-cyclohexyl-3-[[2-[4-[4-[2-[ethyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?

The canonical SMILES for N-cyclohexyl-3-[[2-[4-[4-[2-[ethyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide is CCN(CCN1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC5CCCCC5)c4)n3)cc2)CC1)S(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1.

What is the InChIKey of N-cyclohexyl-3-[[2-[4-[4-[2-[ethyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?

The InChIKey is XOHQRZXRAVXZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H68N14O4S2/c1-5-67(73(70,71)49-16-10-14-45(36-49)57-51-40(3)38-55-53(61-51)58-41-17-21-46(22-18-41)65-30-25-63(4)26-31-65)34-29-64-27-32-66(33-28-64)47-23-19-42(20-24-47)59-52-54-37-39(2)50(60-52)56-44-13-9-15-48(35-44)72(68,69)62-43-11-7-6-8-12-43/h9-10,13-24,35-38,43,62H,5-8,11-12,25-34H2,1-4H3,(H2,54,56,59,60)(H2,55,57,58,61).

What are the key properties of N-cyclohexyl-3-[[2-[4-[4-[2-[ethyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?

N-cyclohexyl-3-[[2-[4-[4-[2-[ethyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 1029.35 g/mol, XLogP of 8.05, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-3-[[2-[4-[4-[2-[ethyl-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]ethyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 89101365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).