[[3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate

C31H31F3N8O4S — CID 69266380

About [[3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate

[[3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 69266380) has the molecular formula C31H31F3N8O4S and a molecular weight of 668.70 g/mol. Its IUPAC name is [[3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 69266380
• Molecular Formula: C31H31F3N8O4S
• Molecular Weight: 668.70 g/mol
• Exact Mass: 668.21
• IUPAC Name: [[3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate
• SMILES: CN(c1ccc2c(c1)nc(Nc1ccc(C(C)(C)C)cc1)n2C)c1ccnc(Nc2cccc(S(=O)(=O)NOC(=O)C(F)(F)F)c2)n1
• InChI: InChI=1S/C31H31F3N8O4S/c1-30(2,3)19-9-11-20(12-10-19)37-29-38-24-18-22(13-14-25(24)42(29)5)41(4)26-15-16-35-28(39-26)36-21-7-6-8-23(17-21)47(44,45)40-46-27(43)31(32,33)34/h6-18,40H,1-5H3,(H,37,38)(H,35,36,39)
• InChIKey: OMHZWJAIUPCOBD-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 143.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.70
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate (CID 69266380) is [[3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate is CN(c1ccc2c(c1)nc(Nc1ccc(C(C)(C)C)cc1)n2C)c1ccnc(Nc2cccc(S(=O)(=O)NOC(=O)C(F)(F)F)c2)n1.

What is the InChIKey of [[3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate?

The InChIKey is OMHZWJAIUPCOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N8O4S/c1-30(2,3)19-9-11-20(12-10-19)37-29-38-24-18-22(13-14-25(24)42(29)5)41(4)26-15-16-35-28(39-26)36-21-7-6-8-23(17-21)47(44,45)40-46-27(43)31(32,33)34/h6-18,40H,1-5H3,(H,37,38)(H,35,36,39).

What are the key properties of [[3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate?

[[3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 668.70 g/mol, XLogP of 6.21, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 69266380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).