6-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-phenoxyphenyl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine

C31H21FN6O — CID 50907915

IUPAC6-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-phenoxyphenyl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine
SMILESFc1ccc2nc(-c3cnc4nc(-c5ccc(Oc6ccccc6)cc5)c(Nc5ccccc5)n4c3)[nH]c2c1
InChIInChI=1S/C31H21FN6O/c32-22-13-16-26-27(17-22)36-29(35-26)21-18-33-31-37-28(30(38(31)19-21)34-23-7-3-1-4-8-23)20-11-14-25(15-12-20)39-24-9-5-2-6-10-24/h1-19,34H,(H,35,36)
InChIKeyWKGGMGCHMFYMOE-UHFFFAOYSA-N
MW512.55 g/mol
LogP7.61
Rot. Bonds6

About 6-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-phenoxyphenyl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine

6-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-phenoxyphenyl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine (PubChem CID 50907915) has the molecular formula C31H21FN6O and a molecular weight of 512.55 g/mol. Its IUPAC name is 6-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-phenoxyphenyl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine.

Molecular Properties

Compound Name6-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-phenoxyphenyl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine
PubChem CID50907915
Molecular FormulaC31H21FN6O
Molecular Weight512.55 g/mol
Exact Mass512.18
IUPAC Name6-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-phenoxyphenyl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine
SMILESFc1ccc2nc(-c3cnc4nc(-c5ccc(Oc6ccccc6)cc5)c(Nc5ccccc5)n4c3)[nH]c2c1
InChIInChI=1S/C31H21FN6O/c32-22-13-16-26-27(17-22)36-29(35-26)21-18-33-31-37-28(30(38(31)19-21)34-23-7-3-1-4-8-23)20-11-14-25(15-12-20)39-24-9-5-2-6-10-24/h1-19,34H,(H,35,36)
InChIKeyWKGGMGCHMFYMOE-UHFFFAOYSA-N
XLogP7.61
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-phenoxyphenyl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine?
The IUPAC name of 6-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-phenoxyphenyl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine (CID 50907915) is 6-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-phenoxyphenyl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine.
What is the SMILES notation for 6-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-phenoxyphenyl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine?
The canonical SMILES for 6-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-phenoxyphenyl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine is Fc1ccc2nc(-c3cnc4nc(-c5ccc(Oc6ccccc6)cc5)c(Nc5ccccc5)n4c3)[nH]c2c1.
What is the InChIKey of 6-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-phenoxyphenyl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine?
The InChIKey is WKGGMGCHMFYMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21FN6O/c32-22-13-16-26-27(17-22)36-29(35-26)21-18-33-31-37-28(30(38(31)19-21)34-23-7-3-1-4-8-23)20-11-14-25(15-12-20)39-24-9-5-2-6-10-24/h1-19,34H,(H,35,36).
What are the key properties of 6-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-phenoxyphenyl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine?
6-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-phenoxyphenyl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine has a molecular weight of 512.55 g/mol, XLogP of 7.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-fluoro-1H-benzimidazol-2-yl)-2-(4-phenoxyphenyl)-N-phenylimidazo[1,2-a]pyrimidin-3-amine is sourced from PubChem (CID 50907915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).