2-[[1-[1-[(4-fluorophenyl)methyl]-6-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one

C36H28F5N6OS2+ — CID 162424487

IUPAC2-[[1-[1-[(4-fluorophenyl)methyl]-6-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one
SMILESCN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccc([S+]4c5cc(F)c(F)cc5Sc5cc(F)c(F)cc54)cc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C36H27F5N6OS2/c1-45(35-42-11-8-34(48)44-35)22-9-12-46(13-10-22)36-43-28-7-6-23(14-29(28)47(36)19-20-2-4-21(37)5-3-20)50-32-17-26(40)24(38)15-30(32)49-31-16-25(39)27(41)18-33(31)50/h2-8,11,14-18,22H,9-10,12-13,19H2,1H3/p+1
InChIKeyXWSSAPLRAFVLGK-UHFFFAOYSA-O
MW719.79 g/mol
LogP7.53
Rot. Bonds6

About 2-[[1-[1-[(4-fluorophenyl)methyl]-6-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one

2-[[1-[1-[(4-fluorophenyl)methyl]-6-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one (PubChem CID 162424487) has the molecular formula C36H28F5N6OS2+ and a molecular weight of 719.79 g/mol. Its IUPAC name is 2-[[1-[1-[(4-fluorophenyl)methyl]-6-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[1-[1-[(4-fluorophenyl)methyl]-6-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one
PubChem CID162424487
Molecular FormulaC36H28F5N6OS2+
Molecular Weight719.79 g/mol
Exact Mass719.17
IUPAC Name2-[[1-[1-[(4-fluorophenyl)methyl]-6-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one
SMILESCN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccc([S+]4c5cc(F)c(F)cc5Sc5cc(F)c(F)cc54)cc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C36H27F5N6OS2/c1-45(35-42-11-8-34(48)44-35)22-9-12-46(13-10-22)36-43-28-7-6-23(14-29(28)47(36)19-20-2-4-21(37)5-3-20)50-32-17-26(40)24(38)15-30(32)49-31-16-25(39)27(41)18-33(31)50/h2-8,11,14-18,22H,9-10,12-13,19H2,1H3/p+1
InChIKeyXWSSAPLRAFVLGK-UHFFFAOYSA-O
XLogP7.53
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.79
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-[(4-fluorophenyl)methyl]-6-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2-[[1-[1-[(4-fluorophenyl)methyl]-6-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one (CID 162424487) is 2-[[1-[1-[(4-fluorophenyl)methyl]-6-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[1-[1-[(4-fluorophenyl)methyl]-6-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[1-[1-[(4-fluorophenyl)methyl]-6-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one is CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccc([S+]4c5cc(F)c(F)cc5Sc5cc(F)c(F)cc54)cc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[1-[1-[(4-fluorophenyl)methyl]-6-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one?
The InChIKey is XWSSAPLRAFVLGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H27F5N6OS2/c1-45(35-42-11-8-34(48)44-35)22-9-12-46(13-10-22)36-43-28-7-6-23(14-29(28)47(36)19-20-2-4-21(37)5-3-20)50-32-17-26(40)24(38)15-30(32)49-31-16-25(39)27(41)18-33(31)50/h2-8,11,14-18,22H,9-10,12-13,19H2,1H3/p+1.
What are the key properties of 2-[[1-[1-[(4-fluorophenyl)methyl]-6-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one?
2-[[1-[1-[(4-fluorophenyl)methyl]-6-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one has a molecular weight of 719.79 g/mol, XLogP of 7.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-[(4-fluorophenyl)methyl]-6-(2,3,7,8-tetrafluorothianthren-5-ium-5-yl)benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 162424487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).