[3-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate

C26H24FN7O3S — CID 10218878

IUPAC[3-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate
SMILESCN(c1ccc2c(c1)nc(Nc1ccc(F)cc1)n2C)c1ccnc(Nc2cccc(OS(C)(=O)=O)c2)n1
InChIInChI=1S/C26H24FN7O3S/c1-33(24-13-14-28-25(32-24)29-19-5-4-6-21(15-19)37-38(3,35)36)20-11-12-23-22(16-20)31-26(34(23)2)30-18-9-7-17(27)8-10-18/h4-16H,1-3H3,(H,30,31)(H,28,29,32)
InChIKeyIBYAJZJDSNWXMS-UHFFFAOYSA-N
MW533.59 g/mol
LogP5.10
Rot. Bonds8

About [3-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate

[3-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate (PubChem CID 10218878) has the molecular formula C26H24FN7O3S and a molecular weight of 533.59 g/mol. Its IUPAC name is [3-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate
PubChem CID10218878
Molecular FormulaC26H24FN7O3S
Molecular Weight533.59 g/mol
Exact Mass533.16
IUPAC Name[3-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate
SMILESCN(c1ccc2c(c1)nc(Nc1ccc(F)cc1)n2C)c1ccnc(Nc2cccc(OS(C)(=O)=O)c2)n1
InChIInChI=1S/C26H24FN7O3S/c1-33(24-13-14-28-25(32-24)29-19-5-4-6-21(15-19)37-38(3,35)36)20-11-12-23-22(16-20)31-26(34(23)2)30-18-9-7-17(27)8-10-18/h4-16H,1-3H3,(H,30,31)(H,28,29,32)
InChIKeyIBYAJZJDSNWXMS-UHFFFAOYSA-N
XLogP5.10
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate?
The IUPAC name of [3-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate (CID 10218878) is [3-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate?
The canonical SMILES for [3-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate is CN(c1ccc2c(c1)nc(Nc1ccc(F)cc1)n2C)c1ccnc(Nc2cccc(OS(C)(=O)=O)c2)n1.
What is the InChIKey of [3-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate?
The InChIKey is IBYAJZJDSNWXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O3S/c1-33(24-13-14-28-25(32-24)29-19-5-4-6-21(15-19)37-38(3,35)36)20-11-12-23-22(16-20)31-26(34(23)2)30-18-9-7-17(27)8-10-18/h4-16H,1-3H3,(H,30,31)(H,28,29,32).
What are the key properties of [3-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate?
[3-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate has a molecular weight of 533.59 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl] methanesulfonate is sourced from PubChem (CID 10218878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).