6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)-1-pyrimidin-4-ylbenzimidazole

C22H19FN6 — CID 169033394

IUPAC6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)-1-pyrimidin-4-ylbenzimidazole
SMILESFc1ccc(-c2nc3ccc(N4C[C@H]5C[C@@H]4CN5)cc3n2-c2ccncn2)cc1
InChIInChI=1S/C22H19FN6/c23-15-3-1-14(2-4-15)22-27-19-6-5-17(28-12-16-9-18(28)11-25-16)10-20(19)29(22)21-7-8-24-13-26-21/h1-8,10,13,16,18,25H,9,11-12H2/t16-,18-/m1/s1
InChIKeyMWAACHYKPPIDAK-SJLPKXTDSA-N
MW386.43 g/mol
LogP3.17
Rot. Bonds3

About 6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)-1-pyrimidin-4-ylbenzimidazole

6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)-1-pyrimidin-4-ylbenzimidazole (PubChem CID 169033394) has the molecular formula C22H19FN6 and a molecular weight of 386.43 g/mol. Its IUPAC name is 6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)-1-pyrimidin-4-ylbenzimidazole.

Molecular Properties

Compound Name6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)-1-pyrimidin-4-ylbenzimidazole
PubChem CID169033394
Molecular FormulaC22H19FN6
Molecular Weight386.43 g/mol
Exact Mass386.17
IUPAC Name6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)-1-pyrimidin-4-ylbenzimidazole
SMILESFc1ccc(-c2nc3ccc(N4C[C@H]5C[C@@H]4CN5)cc3n2-c2ccncn2)cc1
InChIInChI=1S/C22H19FN6/c23-15-3-1-14(2-4-15)22-27-19-6-5-17(28-12-16-9-18(28)11-25-16)10-20(19)29(22)21-7-8-24-13-26-21/h1-8,10,13,16,18,25H,9,11-12H2/t16-,18-/m1/s1
InChIKeyMWAACHYKPPIDAK-SJLPKXTDSA-N
XLogP3.17
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 169033302
(1R,4R)-2-(5-iodo-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
CID 70162570
(1R,4R)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 146364499
2-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane
CID 77493963
(1S,4S)-2-(5-ethynyl-6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane
CID 10330958
4-[2-(4-fluorophenyl)imidazol-1-yl]pyrimidine
CID 90953470
5-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(4-fluorophenyl)-3-pyridin-4-ylimidazo[4,5-b]pyridine
CID 169033419
2-[3,5-bis[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1-pyridin-4-ylbenzimidazole
CID 155179345
1-(4-fluorophenyl)-2-(4-methylphenyl)benzimidazole
CID 95930125
5-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-pyridin-3-yl-3-pyridin-4-ylimidazo[4,5-b]pyridine
CID 169033456
2-(5-chloro-2-fluorophenyl)-5-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-pyridin-4-ylimidazo[4,5-b]pyridine
CID 169033345
1-(4-fluorophenyl)-2-(4-methoxyphenyl)benzimidazole
CID 134816858

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)-1-pyrimidin-4-ylbenzimidazole?
The IUPAC name of 6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)-1-pyrimidin-4-ylbenzimidazole (CID 169033394) is 6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)-1-pyrimidin-4-ylbenzimidazole.
What is the SMILES notation for 6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)-1-pyrimidin-4-ylbenzimidazole?
The canonical SMILES for 6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)-1-pyrimidin-4-ylbenzimidazole is Fc1ccc(-c2nc3ccc(N4C[C@H]5C[C@@H]4CN5)cc3n2-c2ccncn2)cc1.
What is the InChIKey of 6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)-1-pyrimidin-4-ylbenzimidazole?
The InChIKey is MWAACHYKPPIDAK-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H19FN6/c23-15-3-1-14(2-4-15)22-27-19-6-5-17(28-12-16-9-18(28)11-25-16)10-20(19)29(22)21-7-8-24-13-26-21/h1-8,10,13,16,18,25H,9,11-12H2/t16-,18-/m1/s1.
What are the key properties of 6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)-1-pyrimidin-4-ylbenzimidazole?
6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)-1-pyrimidin-4-ylbenzimidazole has a molecular weight of 386.43 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)-1-pyrimidin-4-ylbenzimidazole is sourced from PubChem (CID 169033394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).