2-[4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

C39H45Cl2F3N8O3 — CID 172677379

About 2-[4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

2-[4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate (PubChem CID 172677379) has the molecular formula C39H45Cl2F3N8O3 and a molecular weight of 801.74 g/mol. Its IUPAC name is 2-[4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate.

Molecular Properties

• Compound Name: 2-[4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
• PubChem CID: 172677379
• Molecular Formula: C39H45Cl2F3N8O3
• Molecular Weight: 801.74 g/mol
• Exact Mass: 800.29
• IUPAC Name: 2-[4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
• SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOC(=O)CCCc4ccc(N(CCCl)CCCl)cc4)CC3)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C39H45Cl2F3N8O3/c1-45-37(54)32-6-2-3-7-34(32)48-36-33(39(42,43)44)27-46-38(49-36)47-29-11-15-31(16-12-29)52-23-21-50(22-24-52)25-26-55-35(53)8-4-5-28-9-13-30(14-10-28)51(19-17-40)20-18-41/h2-3,6-7,9-16,27H,4-5,8,17-26H2,1H3,(H,45,54)(H2,46,47,48,49)
• InChIKey: NTOYIQULHFDSNY-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 114.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.74
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?

The IUPAC name of 2-[4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate (CID 172677379) is 2-[4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate.

What is the SMILES notation for 2-[4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?

The canonical SMILES for 2-[4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOC(=O)CCCc4ccc(N(CCCl)CCCl)cc4)CC3)cc2)ncc1C(F)(F)F.

What is the InChIKey of 2-[4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?

The InChIKey is NTOYIQULHFDSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45Cl2F3N8O3/c1-45-37(54)32-6-2-3-7-34(32)48-36-33(39(42,43)44)27-46-38(49-36)47-29-11-15-31(16-12-29)52-23-21-50(22-24-52)25-26-55-35(53)8-4-5-28-9-13-30(14-10-28)51(19-17-40)20-18-41/h2-3,6-7,9-16,27H,4-5,8,17-26H2,1H3,(H,45,54)(H2,46,47,48,49).

What are the key properties of 2-[4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?

2-[4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate has a molecular weight of 801.74 g/mol, XLogP of 7.31, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is sourced from PubChem (CID 172677379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).